CN106339562B - Simulation Method of Nonlocal Quantum Tunneling Between Energy Bands with Current Conservation Property - Google Patents
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Abstract
本发明公开一种具有电流守恒特性的能带间非局域量子隧穿模拟方法,包含:离散半导体器件物理区域生成以所求解物理变量的结点值增量为变量的线性方程组;处理非局域量子隧穿,确定公共能量区间定义第一边和第二边;插值所产生的点对点隧穿电流密度及能量积分体积进行权重分配;线性方程组的系数矩阵分为通常微分方程离散所引起的主矩阵和具有电流守恒特性的非局域量子隧穿所引起的附加系数矩阵并存储;采用高斯消原法求解系数矩阵。本发明保证非局域量子隧穿电流守恒性,消除非守恒所带来的模拟误差与不确定性;利用主矩阵与辅助关联矩阵相结合的方法能够快速求解非线性方程组线性化得到的系数线性方程组,提高求解效率。
The invention discloses a method for simulating non-local quantum tunneling between energy bands with the characteristic of current conservation, which includes: generating a linear equation system with the node value increment of the solved physical variable as a variable in the physical area of a discrete semiconductor device; Local quantum tunneling, determine the public energy interval to define the first side and the second side; weight distribution of point-to-point tunneling current density and energy integral volume generated by interpolation; coefficient matrix of linear equations is divided into ordinary differential equations caused by discretization The main matrix and the additional coefficient matrix caused by non-local quantum tunneling with current conservation characteristics are stored and stored; the coefficient matrix is solved by Gaussian elimination method. The invention guarantees the conservation of non-local quantum tunneling current and eliminates simulation errors and uncertainties caused by non-conservation; the method of combining the main matrix and the auxiliary correlation matrix can quickly solve the coefficients obtained by the linearization of nonlinear equations Linear equations to improve the efficiency of solving.
Description
技术领域technical field
本发明涉及半导体器件模拟方法,具体涉及一种具有电流守恒特性的能带间非局域量子隧穿模拟方法。The invention relates to a semiconductor device simulation method, in particular to a non-local quantum tunneling simulation method between energy bands with the characteristic of current conservation.
背景技术Background technique
发生在不同能带间的非局域量子隧穿是化合物半导体器件非常广泛的一种物理效应,常见于多种半导体器件,比如多结太阳电池、隧穿场效应晶体管等。如何准确模拟这一物理现象是半导体器件物理和数值数学始终关心的内容,通常的做法是把点对点隧穿电流密度转换成各种连续性方程的产生复合项。比较常用是的是Kane局域模型(E.O.Kane,"Zener tunneling in semiconductors",J.Phys.Chem.Solids,vol.12,pp.181-188,1959),在这一模型里,能带间非局域量子隧穿被处理成只与局部电场强度相关的量,采用这处理方式的是软件有CROSSLIGHT。Hurkx等进一步加入了缺陷辅助隧穿增强效应,将该效应以载流子寿命衰减系数的形式表示出来(G.A.M.Hurkx,D.B.M.Klaassen andM.P.G.Knuvers,"Anew recombination model for device simulation includingtunneling",IEEE Trans.Electron Devices,vol.39,no.2,pp.331-338,1992),采用该模型的软件有wxAMPS。Silvaco、Synopsys等商用软件采用了所谓的非局域量子隧穿模型(Ieong MK,Solomon PM,Laux SE,Wong HSP,Chidambarrao D.Comparison of raised andSchottky source/drain MOSFETs using a novel tunneling contactmodel.International Electron Devices Meeting SanFransisco,California,USA,1998,733–736.),该模型采用量子力学中载流子隧穿的方式来处理隧穿,一边的载流子具有一定的几率隧穿通过材料带隙所构成的势垒到另外一边,隧穿电流大小还取决于两边载流子的分布情况,这样非局域随船所引起的电流密度分布在空间不同的点,该模型已应用于多结太阳电池中(M.Hermle,G.Letay,”Numerical simulation of tunnel diodes formulti‐junction solar cells”,Progress in Photovoltaics Research andApplications Vol.16,No.5,pp.409-418,2008)。Nonlocal quantum tunneling between different energy bands is a very common physical effect in compound semiconductor devices, which is common in many semiconductor devices, such as multi-junction solar cells and tunneling field effect transistors. How to accurately simulate this physical phenomenon is always concerned with semiconductor device physics and numerical mathematics. The usual method is to convert the point-to-point tunneling current density into a composite term of various continuity equations. The more commonly used is the Kane local model (E.O.Kane, "Zener tunneling in semiconductors", J.Phys.Chem.Solids, vol.12, pp.181-188, 1959), in this model, the energy band Non-local quantum tunneling is treated as a quantity that is only related to the local electric field strength, and the software that adopts this processing method is CROSSLIGHT. Hurkx et al. further added the defect-assisted tunneling enhancement effect, and expressed the effect in the form of carrier lifetime attenuation coefficient (G.A.M. Hurkx, D.B.M. Klaassen and M.P.G. Knuvers, "Anew recombination model for device simulation including tunneling", IEEE Trans. Electron Devices, vol.39, no.2, pp.331-338, 1992), the software using this model is wxAMPS. Commercial software such as Silvaco and Synopsys use the so-called nonlocal quantum tunneling model (Ieong MK, Solomon PM, Laux SE, Wong HSP, Chidambarrao D. Comparison of raised and Schottky source/drain MOSFETs using a novel tunneling contact model. International Electron Devices Meeting San Fransisco, California, USA, 1998, 733–736.), this model uses the method of carrier tunneling in quantum mechanics to deal with tunneling, and the carriers on one side have a certain probability of tunneling through the material band gap. The potential barrier to the other side, the size of the tunneling current also depends on the distribution of carriers on both sides, so that the current density caused by the non-local ship is distributed at different points in space. This model has been applied to multi-junction solar cells (M. Hermle, G. Letay, "Numerical simulation of tunnel diodes formulti-junction solar cells", Progress in Photovoltaics Research and Applications Vol.16, No.5, pp.409-418, 2008).
然而上述非局域模型在处理的时候依然把点对点隧穿电流当作载流子连续性方程中的点产生复合项来处理,并没有考虑两边总体隧穿电流的守恒性,即从一边量子隧穿到另外一边的电流密度应该是相等的。例如实践中发现上述非局域模型两边的电流密度会相差一倍之大,这给器件结构数值分析带来一定的误差。However, the above-mentioned non-local model still treats the point-to-point tunneling current as a compound item in the carrier continuity equation, and does not consider the conservation of the overall tunneling current on both sides, that is, the quantum tunneling current from one side The current density across to the other side should be equal. For example, in practice, it is found that the current density on both sides of the above-mentioned non-localized model will be twice as large, which will bring certain errors to the numerical analysis of the device structure.
发明内容Contents of the invention
本发明提供一种具有电流守恒特性的能带间非局域量子隧穿模拟方法,消除,非守恒所带来的模拟误差与不确定性,提高求解效率。The present invention provides a non-local quantum tunneling simulation method between energy bands with the characteristic of current conservation, which eliminates the simulation error and uncertainty caused by non-conservation, and improves the solution efficiency.
为实现上述目的,本发明提供一种具有电流守恒特性的能带间非局域量子隧穿模拟方法,其特点是,该方法包含:In order to achieve the above object, the present invention provides an inter-band non-local quantum tunneling simulation method with current conservation characteristics, which is characterized in that the method includes:
S1、离散半导体器件物理区域,利用偏微分方程数值方法,如有限体积法、有限差分法和有限元法等,离散半导体微分方程和边界条件生成以所求解物理变量的结点值增量为变量的线性方程组;S1. In the physical area of discrete semiconductor devices, using partial differential equation numerical methods, such as finite volume method, finite difference method, and finite element method, etc., the generation of discrete semiconductor differential equations and boundary conditions takes the node value increment of the physical variable to be solved as a variable The linear equation system;
S2、处理非局域量子隧穿,确定公共能量区间定义第一边和第二边;第一边确定在公共能量区间内所对应的离散结点非局域量子隧穿的点对点隧穿电流密度及积分能量单元;第二边的载流子准费米能级采用电流离散所对应的插值方法获得;S2. Deal with non-local quantum tunneling, determine the public energy interval to define the first side and the second side; the first side determines the point-to-point tunneling current density of the corresponding discrete node non-local quantum tunneling in the public energy interval and the integral energy unit; the carrier quasi-Fermi level on the second side is obtained by the interpolation method corresponding to the current dispersion;
S3、插值所产生的点对点隧穿电流密度及能量积分体积进行权重分配;S3. Weight distribution of point-to-point tunneling current density and energy integral volume generated by interpolation;
S4、线性方程组的系数矩阵分为通常微分方程离散所引起的主矩阵和具有电流守恒特性的非局域量子隧穿所引起的附加系数矩阵并存储;S4. The coefficient matrix of the linear equation system is divided into the main matrix caused by the discretization of the usual differential equations and the additional coefficient matrix caused by the non-local quantum tunneling with current conservation characteristics and stored;
S5、采用高斯消元法求解非线性方程组。S5. Using the Gaussian elimination method to solve the nonlinear equation system.
上述S1包含:The above S1 contains:
离散半导体器件物理区域,利用偏微分方程数值方法,如有限体积法、有限差分法和有限元法等,离散半导体微分方程和边界条件生成以所求解物理变量的结点值增量为变量的线性方程组;In the physical area of discrete semiconductor devices, using numerical methods for partial differential equations, such as finite volume method, finite difference method, and finite element method, discrete semiconductor differential equations and boundary conditions generate linear equations with the node value increment of the physical variable to be solved as the variable. equation set;
上述S2中,非局域量子隧穿的数值模型对于结点I、能量积分体积为dE的电子、网格点i处非局域量子隧穿所产生的电流密度如式(1):In the above S2, the numerical model of nonlocal quantum tunneling for node I, electrons with energy integral volume dE, and the current density generated by nonlocal quantum tunneling at grid point i is as follows:
其中,N是带边态密度,νth是载流子热速率,T(E)是能量为E的载流子的隧穿几率,是能量为Ei的两边载流子准费米势,与准费米能级存在的关系。where N is the band-edge density of states, νth is the carrier thermal velocity, T(E) is the tunneling probability of a carrier with energy E, is the carrier quasi-Fermi potential with energy E i on both sides, and exists with the quasi-Fermi level Relationship.
上述S2中,处理非局域量子隧穿时,首先定义第一边和第二边,确定能够发生非局域量子隧穿的公共能量区间。In the above S2, when dealing with non-localized quantum tunneling, first define the first side and the second side, and determine the common energy range in which non-localized quantum tunneling can occur.
上述S2中,第一边确定在公共能量区间内所对应的离散结点非局域量子隧穿的点对点电流密度及积分能量单元。In the above S2, the first side determines the point-to-point current density and integral energy unit of the corresponding discrete node nonlocal quantum tunneling in the common energy interval.
上述S2中,第二边的载流子准费米能级采用电流密度离散所对应的插值方法获得,然后将对离散结点系数的修正及其导数部分加在系数矩阵所对应的相关点值上;In the above S2, the carrier quasi-Fermi level of the second side is obtained by the interpolation method corresponding to the current density dispersion, and then the correction of the discrete node coefficient and its derivative part are added to the relevant point value corresponding to the coefficient matrix superior;
其中,以空穴得到的电流密度离散如式(2):Among them, the current density obtained by holes is discrete as formula (2):
式(2)中,0和1标志离散方向上的某个网格线段上的第一边与第二边结点,μ是空穴迁移率,N是空穴带边态密度,φp,Ev和V分别是空穴的准费米势、价带边能量和静电势,h是线段长度,χp是Fermi-Dirac统计分布与Bose-Einstein统计分布比值;In formula (2), 0 and 1 mark the nodes of the first side and the second side on a grid line segment in the discrete direction, μ is the hole mobility, N is the hole band-edge state density, φ p , E v and V are quasi-Fermi potential, valence band edge energy and electrostatic potential of hole respectively, h is the length of line segment, χ p is the ratio of Fermi-Dirac statistical distribution to Bose-Einstein statistical distribution;
变换公式(2)得到的某个网格单元内某点发生量子隧穿的准费米势与隧穿能量的关联关系如式(3):The relationship between the quasi-Fermi potential and the tunneling energy obtained by transforming formula (2) at a certain point in a grid cell is as follows:
上述S3中,第二边根据第一边点对点隧穿电流密度及能量积分体积与第二边结点能量积分体积的重叠程度进行权重分配,将分配后的第一边能量积分体积及其导数加到系数矩阵第二边相关结点值上。In the above S3, the second side performs weight distribution according to the overlapping degree of point-to-point tunneling current density and energy integral volume of the first side and the energy integral volume of the second side node, and adds the allocated energy integral volume of the first side and its derivative to to the associated node value on the second side of the coefficient matrix.
上述主矩阵具有三对角的形式,采取行带宽为2*kl+ku+1的列存储形式。The above main matrix has a tridiagonal form and adopts a column storage form with a row bandwidth of 2*kl+ku+1.
上述附加系数矩阵存储包含:The additional coefficient matrix storage described above contains:
定义一个由整数变量和实数变量所组成的复合变量来储存附加关联矩阵元的位置与数值;define a compound variable consisting of an integer variable and a real variable to store the position and value of the additional incidence matrix element;
定义一个由该复合数据组成的不固定长度的行向量来储存附加关联矩阵所产生的除主矩阵元外的每行附加变量;Define a variable-length row vector composed of the composite data to store the additional variable of each row except the main matrix element generated by the additional incidence matrix;
对于固定边i结点的编码增加方向的能量积分体积,如果含有多个另外一边能量积分体积,第二边结点k与等能插值结点对存在关联,若则在和两列下引入位于对角元下面的附加矩阵元,行号从到k;若结点k与或相等,主矩阵覆盖了附加关联矩阵,附加关联矩阵只储存主矩阵所不储存的元素,对于上双列关联形式,附加关联矩阵只储存附加两列矩阵元数值及其列指数;For the energy integral volume in the increasing direction of the encoding of the fixed side i node, if there are multiple energy integral volumes on the other side, the second side node k and the equal energy interpolation node pair There is a relationship, if then in and Additional matrix elements are introduced below the diagonal elements two columns down, with row numbers starting from to k; if node k and or Equal, the main matrix covers the additional incidence matrix, and the additional incidence matrix only stores elements that are not stored in the main matrix. For the upper double-column association form, the additional incidence matrix only stores the additional two-column matrix element values and their column indices;
对于固定边i结点的编码降低方向的能量积分体积,如果含有多个另外一边能量积分体积,第一边结点k与等能插值结点对存在关联,若则在和两列上引入位于对角矩阵元上面的附加矩阵元,行号从k到若结点k与或相等,主矩阵覆盖了附加关联矩阵,附加关联矩阵只储存主矩阵所不储存的元素,对于上双列关联形式,附加关联矩阵除了储存附加两列矩阵元数值及其列指数,还储存了从到k的矩阵元位置,并初始化为0。For the energy integral volume in the coding reduction direction of the fixed side i node, if there are multiple energy integral volumes on the other side, the first side node k and the equal energy interpolation node pair There is a relationship, if then in and Introduces additional matrix elements above the diagonal matrix elements on both columns, row numbers from k to If node k and or Equal, the main matrix covers the additional incident matrix, and the additional incident matrix only stores the elements that are not stored in the main matrix. For the upper double-column association form, the additional incident matrix not only stores the values of the additional two columns of matrix elements and their column indices, but also stores the elements from to the matrix element position of k and initialized to 0.
上述S5包含:The above S5 contains:
假设当前列指数是i;Suppose the current column index is i;
判断第i列对角线矩阵元以下是否存在比对角矩阵元绝对值大的矩阵元;Determine whether there is a matrix element that is larger than the absolute value of the diagonal matrix element below the i-th column diagonal matrix element;
若是则将该行与第i行交换,然后计算第i列高斯矢量,为该列对角线矩阵元以下矩阵元除以列选主元以后的对角矩阵元组成的列向量,如式(4):If so, this row is exchanged with the i-th row, and then the i-th column of Gaussian vector is calculated, which is a column vector formed by dividing the matrix elements below the diagonal matrix element by the diagonal matrix elements after the column selection pivot, as in the formula ( 4):
消元过程为每个矩阵元减去矩阵元所在的行所对应的高斯向量元素与高斯矢量所对应行的列元素的乘积,如式(5):The elimination process is to subtract each matrix element from the product of the Gaussian vector element corresponding to the row where the matrix element is located and the column element of the row corresponding to the Gaussian vector, as shown in formula (5):
本发明具有电流守恒特性的能带间非局域量子隧穿模拟方法和现有技术相比,其优点在于,本发明所提出的方法能够保证非局域量子隧穿电流的守恒性,满足量子力学上关于载流子隧穿在整个空间都是守恒的要求,从而消除了非守恒所带来的模拟误差与不确定性;Compared with the prior art, the non-local quantum tunneling simulation method between energy bands of the present invention with current conservation characteristics has the advantage that the method proposed by the present invention can ensure the conservation of non-local quantum tunneling current and satisfy the quantum Mechanics requires that carrier tunneling is conserved in the entire space, thus eliminating the simulation errors and uncertainties caused by non-conservation;
本发明所提出的方法利用主矩阵与辅助关联矩阵相结合的方法能够快速求解非线性方程组线性化得到的系数线性方程组,提高了求解效率。The method proposed by the invention can quickly solve the coefficient linear equation group obtained by the linearization of the nonlinear equation group by using the method of combining the main matrix and the auxiliary correlation matrix, and improves the solution efficiency.
附图说明Description of drawings
图1为本发明具有电流守恒特性的能带间非局域量子隧穿模拟方法的流程图;Fig. 1 is the flow chart of the non-local quantum tunneling simulation method between energy bands with current conservation characteristics of the present invention;
图2为半导体器件模拟的流程图;Fig. 2 is the flowchart of semiconductor device simulation;
图3为结点变量离散几何关系图;Fig. 3 is a discrete geometric relationship diagram of node variables;
图4为非局域量子隧穿示意图;Fig. 4 is a schematic diagram of nonlocal quantum tunneling;
图5为隧穿两边结点分布在能量上的对应关系示意图;Figure 5 is a schematic diagram of the corresponding relationship between the distribution of nodes on both sides of the tunnel in terms of energy;
图6为固定边i结点的编码增加方向的示意图;Fig. 6 is a schematic diagram of the coding increase direction of the fixed side i node;
图7为固定边i结点的编码降低方向的示意图;Fig. 7 is a schematic diagram of the coding reduction direction of the fixed edge i node;
图8为实施例二的结构示意图;Fig. 8 is the structural representation of embodiment two;
图9为实施例三的结构示意图。Fig. 9 is a schematic structural diagram of the third embodiment.
具体实施方式Detailed ways
以下结合附图,进一步说明本发明的具体实施例。Specific embodiments of the present invention will be further described below in conjunction with the accompanying drawings.
如图1所示,本发明公开了一种具有电流守恒特性的能带间非局域量子隧穿模拟方法的实施例一,该方法具体包含以下步骤:As shown in Figure 1, the present invention discloses Embodiment 1 of an inter-band nonlocal quantum tunneling simulation method with current conservation characteristics, and the method specifically includes the following steps:
S1、离散半导体器件物理区域,利用偏微分方程数值方法,如有限体积法、有限差分法和有限元法等,离散半导体微分方程和边界条件生成以所求解物理变量的结点值增量为变量的线性方程组。S1. In the physical area of discrete semiconductor devices, using partial differential equation numerical methods, such as finite volume method, finite difference method, and finite element method, etc., the generation of discrete semiconductor differential equations and boundary conditions takes the node value increment of the physical variable to be solved as a variable system of linear equations.
如图2所示,通常半导体器件模拟的流程包含:首先根据器件结构的几何形状进行网格生成。其次在网格点上依据偏微分方程离散方法将泊松方程、电子和空穴连续性方程离散成以结点变量为参数的非线性方程组,离散方法通常有有限差分、有限体积以及有限元等,连续性方程中的产生复合项通常假设在某一微小离散区间上为常数。As shown in FIG. 2 , the general process of semiconductor device simulation includes: firstly, mesh generation is performed according to the geometric shape of the device structure. Secondly, based on the partial differential equation discretization method, the Poisson equation, electron and hole continuity equations are discretized into nonlinear equations with node variables as parameters on the grid points. The discretization methods usually include finite difference, finite volume and finite element etc., the compound term in the continuity equation is usually assumed to be constant on a small discrete interval.
如图3所示,这里以有限体积法为例,当然不限于有限体积法。假设结点i上的函数值为fi,定义属于结点i的空间积分体积为从左边区间中点到右边区间中点的区间,这段区间几何体积为xVol=0.5*(h1+h2)。同时定义属于结点i的能量积分体积为从左边区间中点能带值与右边区间中点能带值的差,其值为EVol=0.5*(Ei+1-Ei-1)。如果假设在该区间上的f都用fi来近似,则这段区间内对整体的贡献为xVol*fi。以结点变量为参数的非线性方程组通常以迭代的方法求解,基本过程是通过适当级数展开以结点变量增量为系数的线性方程组,线性方程组的求解通常有直接消元法和迭代求解,线性方程组通常具有一些特殊的结构,比如三对角或块三对角,能够借助一些快速求解算法比如列选主元的高斯消元法等。根据得到的变量增量继续修改结点变量值,直到结点变量增量或者非线性方程组函数值满足一定要求为止。之后进行结果输出及后续处理。As shown in Fig. 3, the finite volume method is taken as an example here, and of course it is not limited to the finite volume method. Assuming that the function value on node i is fi, the space integral volume belonging to node i is defined as the interval from the midpoint of the left interval to the midpoint of the right interval, and the geometric volume of this interval is xVol=0.5*(h1+h2). At the same time, the energy integral volume belonging to node i is defined as the difference between the midpoint energy band value of the left interval and the midpoint energy band value of the right interval, and its value is EVol=0.5*(Ei+1-Ei-1). If it is assumed that f in this interval is approximated by fi, then the contribution to the whole in this interval is xVol*fi. Nonlinear equations with node variables as parameters are usually solved iteratively. The basic process is to expand the linear equations with node variable increments as coefficients through appropriate series. The solution of linear equations usually has direct elimination method And iterative solution, linear equations usually have some special structures, such as tridiagonal or block tridiagonal, can use some fast solving algorithms such as the Gaussian elimination method of the selected pivot. Continue to modify the node variable value according to the obtained variable increment until the node variable increment or the function value of the nonlinear equation system meets certain requirements. After that, the result output and subsequent processing are carried out.
S2、处理非局域量子隧穿,确定公共能量区间定义第一边和第二边;第一边确定在公共能量区间内所对应的离散结点非局域量子隧穿的点对点隧穿电流密度及积分能量单元;第二边的载流子准费米能级采用电流离散所对应的插值方法获得。S2. Deal with non-local quantum tunneling, determine the public energy interval to define the first side and the second side; the first side determines the point-to-point tunneling current density of the corresponding discrete node non-local quantum tunneling in the public energy interval and the integral energy unit; the carrier quasi-Fermi level on the second side is obtained by the interpolation method corresponding to the current dispersion.
S2.1、处理非局域量子隧穿,首先定义第一边和第二边,确定能够发生非局域量子隧穿的公共能量区间。S2.1. To deal with non-local quantum tunneling, first define the first side and the second side, and determine the common energy interval where non-local quantum tunneling can occur.
非局域量子隧穿的数值模型对于结点I、能量积分体积为dE的电子、网格点i处非局域量子隧穿所产生的电流密度如式(1):Numerical model of nonlocal quantum tunneling For node I, electrons with energy integral volume dE, the current density generated by nonlocal quantum tunneling at grid point i is as follows:
其中,N是带边态密度,νth是载流子热速率,T(E)是能量为E的载流子的隧穿几率,是能量为Ei的两边载流子准费米势,与准费米能级存在的关系。由于电流密度是关于载流子能量的积分函数,根据上面我们的描述,也可以转换成空间积分函数的形式。where N is the band-edge density of states, νth is the carrier thermal velocity, T(E) is the tunneling probability of a carrier with energy E, is the carrier quasi-Fermi potential with energy E i on both sides, and exists with the quasi-Fermi level Relationship. Since the current density is an integral function of carrier energy, according to our description above, it can also be converted into the form of a space integral function.
如图4所示,为非局域量子隧穿示意图,底部的线表示材料两边网格点的分布。非局域量子隧穿的基本物理过程,同时还标志了发射量子隧穿的两边网格点分布情况,从图3可以看出,如果以第一边(左边)离散结点为固定点,由于两边离散结点在能量未必重合,实际操作中这一点也不可能做到,因为载流子能量也是需要求解的变量之一,但是可以肯定地是对于发生隧穿的某一边的每个结点i(对应隧穿能量Eqt),结点i的能量落在另外一边以和位端点的网格单元内,即在另外一边都存在等能插值结点对因此就需要插值获得第二边(右边)等能量点载流子的准费米势。As shown in Figure 4, it is a schematic diagram of nonlocal quantum tunneling, and the lines at the bottom indicate the distribution of grid points on both sides of the material. The basic physical process of nonlocal quantum tunneling also marks the distribution of grid points on both sides of the emission quantum tunneling. It can be seen from Figure 3 that if the discrete nodes on the first side (left) are used as fixed points, due to The energies of the discrete nodes on both sides may not coincide, and this is impossible in actual operation, because the carrier energy is also one of the variables that need to be solved, but it is certain that for each node on a certain side where tunneling occurs i (corresponding to the tunneling energy Eqt), the energy of node i falls on the other side to and In the grid cell of the end point, there are equal energy interpolation node pairs on the other side Therefore, interpolation is required to obtain the quasi-Fermi potential of carriers at the equal energy point on the second side (right).
S2.2、第一边确定在公共能量区间内所对应的离散结点非局域量子隧穿的点对点电流密度及积分能量单元。S2.2. The first side determines the point-to-point current density and integral energy unit of the corresponding discrete node nonlocal quantum tunneling in the public energy interval.
S2.3、第二边的载流子准费米能级采用电流密度离散所对应的插值方法获得,然后将对离散结点系数的修正及其导数部分加在系数矩阵所对应的相关点值上。S2.3. The carrier quasi-Fermi energy level on the second side is obtained by the interpolation method corresponding to the current density dispersion, and then the correction of the discrete node coefficient and its derivative part are added to the relevant point value corresponding to the coefficient matrix superior.
本发明提出了一种根据电流密度离散方式获得等能量点载流子准费米能级的插值方法,该方法通过变换载流子电流密度方程的离散格式得到。通常电流密度在两个结点之间采用认为是固定或者线性变化的假设,同时也认为带边值是线性变化的,这就是Sharfetter-Gummel离散机制,以空穴得到的电流密度离散如式(2):The invention proposes an interpolation method for obtaining quasi-Fermi energy levels of carriers at equal energy points according to the current density discrete method, which is obtained by transforming the discrete format of the carrier current density equation. Usually the current density is assumed to be fixed or linearly changed between two nodes, and the band edge value is also considered to be linearly changed. This is the Sharfetter-Gummel discretization mechanism. The current density obtained by holes is discretized as follows: 2):
式(2)中,0和1标志离散方向上的某个网格线段上的第一边与第二边结点,μ是空穴迁移率,N是空穴带边态密度,φp,Ev和V分别是空穴的准费米势、价带边能量和静电势,h是线段长度,χp是Fermi-Dirac统计分布与Bose-Einstein统计分布比值。In formula (2), 0 and 1 mark the nodes of the first side and the second side on a grid line segment in the discrete direction, μ is the hole mobility, N is the hole band-edge state density, φ p , E v and V are the quasi-Fermi potential, valence band edge energy and electrostatic potential of holes, respectively, h is the length of the line segment, and χ p is the ratio of the Fermi-Dirac statistical distribution to the Bose-Einstein statistical distribution.
如果电流密度采用Sharfetter-Gummel离散机制,实际上就确立了载流子准费米势的变化关系,通过变换公式(2)得到的某个网格单元内(两边网格点位0和1)某点发生量子隧穿的准费米势与隧穿能量的关联关系如式(3):If the current density adopts the Sharfetter-Gummel discretization mechanism, the change relationship of the quasi-Fermi potential of the carrier is actually established. In a certain grid cell obtained by transforming the formula (2) (grid points 0 and 1 on both sides) The relationship between the quasi-Fermi potential at which quantum tunneling occurs at a certain point and the tunneling energy is shown in formula (3):
从公式(3)可以看出,载流子准费米势既不是恒定的也不是线性变化,而是呈现一种与网格端点值差别相关的分布。It can be seen from formula (3) that the carrier quasi-Fermi potential is neither constant nor linearly changing, but presents a distribution related to the difference of the grid endpoint values.
S3、插值所产生的点对点隧穿电流密度及能量积分体积进行权重分配。第二边根据第一边点对点隧穿电流密度及能量积分体积与第二边结点能量积分体积的重叠程度进行权重分配,将分配后的第一边能量积分体积及其导数加到系数矩阵第二边相关结点值上。S3. The point-to-point tunneling current density and energy integral volume generated by the interpolation are weighted. The second side performs weight distribution according to the overlapping degree of point-to-point tunneling current density and energy integral volume of the first side and the energy integral volume of the second side node, and adds the distributed first side energy integral volume and its derivative to the coefficient matrix On the value of the relevant node on both sides.
本发明提出了一种具有电流守恒特性的点对点隧穿电流与能量积分体积的权重分配方法。为了确保两边隧穿电流密度相等,需要ΣiJ[Ei]EVoli=ΣkJ[Ek]EVolk,要满足上式,只能固定一边点对点隧穿电流密度及能量积分体积,根据两边结点能量积分体积的重叠程度进行在另外一边进行权重分配。The invention proposes a weight distribution method of point-to-point tunneling current and energy integral volume with the characteristic of current conservation. In order to ensure that the tunneling current densities on both sides are equal, Σ i J[E i ]EVol i =Σ k J[E k ]EVol k is required. To satisfy the above formula, only point-to-point tunneling current density and energy integral volume on one side can be fixed. According to The overlapping degree of the energy integral volume of the nodes on both sides is carried out on the other side for weight distribution.
如图5所示,如果固定左边隧穿电流密度,存在一种情况,右边多个结点的能量积分体积落在了左边一个结点的能量积分体积内,即J[Ei]EVoli与右边多个结点EVolk重叠,这样右边每个k结点分配到的左边i结点隧穿电流密度的权重为J[Ei]EVoli∩EVolk。根据前面叙述,左边结点i点对点隧穿电流密度J[Ei]含有右边插值点的载流子准费米势,这样右边结点k与结点就发生了关联。As shown in Figure 5, if the tunneling current density on the left is fixed, there is a situation where the energy integral volumes of multiple nodes on the right fall within the energy integral volume of a node on the left, that is, J[E i ]EVol i and Multiple nodes EVol k on the right overlap, so the weight of the tunneling current density of the left i node assigned to each k node on the right is J[E i ]EVol i ∩EVol k . According to the previous description, the point-to-point tunneling current density J[E i ] of the node i on the left contains the interpolation point on the right The carrier quasi-Fermi potential of , such that the right node k and the node There is a connection.
S4、线性方程组的系数矩阵分为通常微分方程离散所引起的主矩阵和具有电流守恒特性的非局域量子隧穿所引起的附加系数矩阵并存储。S4. The coefficient matrix of the linear equation system is divided into the main matrix caused by the discretization of the general differential equation and the additional coefficient matrix caused by the non-local quantum tunneling with the characteristic of current conservation, and stored.
系数矩阵的存储分成两部分,一部分为通常微分方程离散所引起的,称为主矩阵,通常具有三对角的形式,另外一部分为具有电流守恒特性的非局域量子隧穿所引起的,称为附加系数矩阵,通常具有行形式或列形式,但不同时兼有这两种形式,为了提高速度,系数矩阵的求解采用修正的带有列选元的高斯消元法。The storage of the coefficient matrix is divided into two parts, one part is caused by the discretization of the usual differential equations, called the main matrix, usually in the form of a tridiagonal, and the other part is caused by the nonlocal quantum tunneling with the characteristic of current conservation, called is an additional coefficient matrix, which usually has a row form or a column form, but does not have both forms at the same time. In order to improve the speed, the solution of the coefficient matrix adopts the modified Gaussian elimination method with column selection.
主矩阵存储:由于能带间非局域量子隧穿一般只发生在很小器件区域内,大部分线性方程组系数矩阵只是通常载流子连续性微分方程离散所引起的主矩阵,具有三对角的形式,采取行带宽为2*kl+ku+1的列存储形式,方便采用列选主元的高斯消元法。Main matrix storage: Since the nonlocal quantum tunneling between energy bands generally only occurs in a small device area, most of the coefficient matrices of linear equations are just the main matrix caused by the discretization of the carrier continuity differential equation, which has three pairs In the form of corners, the column storage form with a row bandwidth of 2*kl+ku+1 is adopted, which is convenient for the Gaussian elimination method of column selection pivot.
附加系数矩阵存储:Additional coefficient matrix storage:
定义一个由整数变量和实数变量所组成的复合变量来储存附加关联矩阵元的位置与数值。Defines a compound variable consisting of an integer variable and a real variable to store the location and value of the additional incidence matrix element.
定义一个由该复合数据组成的不固定长度的行向量来储存附加关联矩阵所产生的除主矩阵元外的每行附加变量。Define a row vector of variable length consisting of the composite data to store additional variables for each row in addition to the main matrix elements produced by the additional incidence matrix.
对于存在于上三角与下三角的关联矩阵根据列选主元的高斯消元法基本原则采取相对不同的储存方式。For the correlation matrix that exists in the upper triangle and the lower triangle, a relatively different storage method is adopted according to the basic principle of the Gaussian elimination method of selecting the pivot.
如图6所示,对于固定边i结点的编码增加方向的能量积分体积,如果含有多个另外一边能量积分体积,第二边结点k与等能插值结点对存在关联,若则在和两列下引入位于对角元下面的附加矩阵元,行号从到k;若结点k与或相等,主矩阵覆盖了附加关联矩阵,附加关联矩阵只储存主矩阵所不储存的元素,对于上双列关联形式,附加关联矩阵只储存附加两列矩阵元数值及其列指数;As shown in Figure 6, for the energy integral volume in the increasing direction of the encoding of the node i on the fixed side, if there are multiple energy integral volumes on the other side, the second side node k and the equal energy interpolation node pair There is a relationship, if then in and Additional matrix elements are introduced below the diagonal elements two columns down, with row numbers starting from to k; if node k and or Equal, the main matrix covers the additional incidence matrix, and the additional incidence matrix only stores elements that are not stored in the main matrix. For the upper double-column association form, the additional incidence matrix only stores the additional two-column matrix element values and their column indices;
如图7所示,对于固定边i结点的编码降低方向的能量积分体积,如果含有多个另外一边能量积分体积,第一边结点k与等能插值结点对存在关联,若则在和两列上引入位于对角矩阵元上面的附加矩阵元,行号从k到若结点k与或相等,主矩阵覆盖了附加关联矩阵,附加关联矩阵只储存主矩阵所不储存的元素,对于上双列关联形式,附加关联矩阵除了储存附加两列矩阵元数值及其列指数,还储存了从到k的矩阵元位置,并初始化为0。As shown in Figure 7, for the energy integral volume in the lower direction of the encoding of the node i on the fixed side, if there are multiple energy integral volumes on the other side, the first side node k and the equal energy interpolation node pair There is a relationship, if then in and Introduces additional matrix elements above the diagonal matrix elements on both columns, row numbers from k to If node k and or Equal, the main matrix covers the additional incident matrix, and the additional incident matrix only stores the elements that are not stored in the main matrix. For the upper double-column association form, the additional incident matrix not only stores the values of the additional two columns of matrix elements and their column indices, but also stores the elements from to the matrix element position of k and initialized to 0.
考虑到左边结点能量积分体积的不重叠性,附加关联矩阵元只能具有行形式或列形式,但不能同时兼有这两种形式。Considering the non-overlapping nature of the energy integral volumes of the left nodes, the elements of the additional incidence matrix can only have the row form or the column form, but not both forms at the same time.
S5、采用高斯消元法求解线性方程组。S5. Using the Gaussian elimination method to solve the system of linear equations.
本发明公开了一种求解系数矩阵的高斯消元法,该方法结合主矩阵与附加矩阵,采用列选主元的方式,快速求解系数方程,节省了直接采用迭代算法的计算次数。根据列选主元的高斯消元法基本操作流程:The invention discloses a Gaussian element elimination method for solving a coefficient matrix. The method combines a main matrix and an additional matrix, adopts a method of column selection of principal elements, quickly solves a coefficient equation, and saves the calculation times of directly using an iterative algorithm. The basic operation flow of the Gaussian elimination method based on the selected pivot:
假设当前列指数是i。Suppose the current column index is i.
判断第i列对角线矩阵元以下是否存在比对角矩阵元绝对值大的矩阵元;Determine whether there is a matrix element that is larger than the absolute value of the diagonal matrix element below the i-th column diagonal matrix element;
若是则将该行与第i行交换,然后计算第i列高斯矢量,为该列对角线矩阵元以下矩阵元除以列选主元以后的对角矩阵元组成的列向量,如式(4):If so, this row is exchanged with the i-th row, and then the i-th column of Gaussian vector is calculated, which is a column vector formed by dividing the matrix elements below the diagonal matrix element by the diagonal matrix elements after the column selection pivot, as in the formula ( 4):
消元过程为每个矩阵元减去矩阵元所在的行所对应的高斯向量元素与高斯矢量所对应行的列元素的乘积,如式(5):The elimination process is to subtract each matrix element from the product of the Gaussian vector element corresponding to the row where the matrix element is located and the column element of the row corresponding to the Gaussian vector, as shown in formula (5):
根据上述思想,本实施例的具体做法如下:According to above-mentioned idea, the specific way of this embodiment is as follows:
a)、对于上双列关联形式,无论列选主元还是消元过程,都不会产生额外附加矩阵元,本发明方法针对此情形直接交换与消元;a), for the upper double-column association form, no matter the column selects the pivot or the process of eliminating elements, it will not produce additional additional matrix elements, and the method of the present invention directly exchanges and eliminates elements for this situation;
b)、对于下双列关联形式,无论列选主元还是消元过程,都会产生额外附加矩阵元,本发明方法针对此情形先是生成行指数为到k+kl列指数到k且每个矩阵元为S4中所声明的复合数据的子矩阵,在该子矩阵内直接交换与消元;b), for the lower double-column association form, no matter the column selects the pivot or the process of eliminating elements, additional additional matrix elements will be generated, and the method of the present invention first generates the row index for this situation. to k+kl column index to k and each matrix element is a sub-matrix of the composite data declared in S4, directly exchange and eliminate elements in this sub-matrix;
本发明通过固定一边点对点隧穿电流及能量积分单元获得左边与右边量子隧穿电流的守恒,满足量子力学隧穿的要求。本方法可以应用在含有隧穿结的器件数值分析,诸如多结高效太阳电池、电子电力功率器件等。The invention obtains the conservation of the left and right quantum tunneling currents by fixing the point-to-point tunneling current on one side and the energy integration unit, and satisfies the requirements of quantum mechanical tunneling. This method can be applied to the numerical analysis of devices containing tunnel junctions, such as multi-junction high-efficiency solar cells, electronic power devices, and the like.
如图8所示,为本发明的实施例二,以GaInP/GaAs双结太阳电池为例,其包括GaAs缓冲层81,AlGaAs背场82,GaAs有源层83,AlInP窗口层84,GaInP n++掺杂层85,AlGaAs p++掺杂层86,AlGaInP背场87,GaInP有源层88,AlGaInP窗口层89,GaAs帽子层810。该结构采用低压金属有机物化学气相沉积设备在n型GaAs衬底上生长,带间非局域量子隧穿发生在GaInP n++掺杂层85与AlGaAs p++掺杂层86之间,实践证明隧穿特性直接制约整个器件性能,准确的模拟隧穿特性可以显著的指导实际器件设计与研制。As shown in Figure 8, it is the second embodiment of the present invention, taking the GaInP/GaAs double-junction solar cell as an example, which includes a GaAs buffer layer 81, an AlGaAs back field 82, a GaAs active layer 83, an AlInP window layer 84, a GaInP n++ Doped layer 85 , AlGaAs p++ doped layer 86 , AlGaInP back field 87 , GaInP active layer 88 , AlGaInP window layer 89 , and GaAs cap layer 810 . The structure is grown on an n-type GaAs substrate using low-pressure metal-organic chemical vapor deposition equipment, and interband non-localized quantum tunneling occurs between the GaInP n++ doped layer 85 and the AlGaAs p++ doped layer 86. Practice has proved that the tunneling characteristics It directly restricts the performance of the entire device, and accurate simulation of tunneling characteristics can significantly guide the design and development of actual devices.
如图9所示,为本发明的实施例三,以隧穿场效应晶体管(TFET)为例,其包括缓冲层91,n型掺杂层92,n++掺杂层93,p++掺杂层94。该结构通过离子注入或外延生长的方法制备,带间非局域量子隧穿发生在p++掺杂层94与n++掺杂层93之间。准确地模拟隧穿特性能够对实际器件结构设计与研制起到指导作用As shown in FIG. 9, it is the third embodiment of the present invention, taking the tunneling field effect transistor (TFET) as an example, which includes a buffer layer 91, an n-type doped layer 92, an n++ doped layer 93, and a p++ doped layer 94 . The structure is prepared by ion implantation or epitaxial growth, and interband non-localized quantum tunneling occurs between the p++ doped layer 94 and the n++ doped layer 93 . Accurate simulation of tunneling characteristics can play a guiding role in the design and development of actual device structures
尽管本发明的内容已经通过上述优选实施例作了详细介绍,但应当认识到上述的描述不应被认为是对本发明的限制。在本领域技术人员阅读了上述内容后,对于本发明的多种修改和替代都将是显而易见的。因此,本发明的保护范围应由所附的权利要求来限定。Although the content of the present invention has been described in detail through the above preferred embodiments, it should be understood that the above description should not be considered as limiting the present invention. Various modifications and alterations to the present invention will become apparent to those skilled in the art upon reading the above disclosure. Therefore, the protection scope of the present invention should be defined by the appended claims.
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