CN105092989A - Method and system of calculating piezoelectric charge distribution at piezoelectric electronics device interface - Google Patents
Method and system of calculating piezoelectric charge distribution at piezoelectric electronics device interface Download PDFInfo
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Abstract
The present invention discloses a method and system of calculating the piezoelectric charge distribution at a piezoelectric electronics device interface. The method comprises the steps of receiving the atomic species, the atomic coordinate and the cell dimension of the atoms forming a piezoelectric electronics device; calculating the quantity of electric charge at the interface separately on the conditions that the piezoelectric electronics device does not have the strain and has the strain, wherein on the condition of not having the strain, the quantity of electric charge is the strain-free quantity of electric charge, and on the condition of having the strain, the quantity of electric charge is the strain quantity of electric charge; calculating the difference of the strain-free quantity of electric charge and the strain quantity of electric charge at the interface to obtain the piezoelectric charge distribution at the interface. According to the present invention, by calculating the quantity of electric charge at the interface on the conditions that the piezoelectric electronics device does not have the strain and has the strain separately, the piezoelectric charge distribution at the interface is obtained, so that the distribution condition of the piezoelectric charges at the interface can be known accurately, and accordingly, the transport property of the piezoelectric electronics device can be simulated accurately, and helps can be provided for optimizing the functions of the piezoelectric electronics device and speeding up the piezoelectric electronics device industrialization process.
Description
Technical field
The present invention relates to the technology of the piezoelectric charge distribution calculating piezoelectron device, particularly, relate to the method and system calculating the piezoelectric charge distribution of piezoelectron device interfaces place.
Background technology
The core of piezoelectron device is piezoelectric semiconductor, as zinc paste, gallium nitride, indium nitride etc.Under the effect of extraneous stress, the surface of piezoelectric semiconductor can produce piezoelectric charge and corresponding piezoelectric field, thus affects the transport property of semiconductor.Thus, extraneous stress can be utilized to carry out the transport property of alternative traditional gate electrode to piezoelectron device and regulate and control, this is called piezoelectron.The piezoelectric charge that in piezoelectron device, piezoelectric semiconductor and other materials interface produce is the key factor of piezoelectron effect.At present, the Regulation Mechanism of piezoelectric charge to device has been set forth in existing relevant theoretical research, but the method adopted is only based on the Finite Element Method of the piezoelectric theory of classics, semiconductor physics and macroscopic view, the distribution length of piezoelectric charge at micro interface place and distribution shape are also taken simple approximate, thus cannot obtain the regularity of distribution of piezoelectric charge.
Summary of the invention
The object of this invention is to provide the method and system calculating the piezoelectric charge distribution of piezoelectron device interfaces place, for solving the piezoelectric charge distribution calculating piezoelectron device, the problem of the especially piezoelectric charge distribution of interface.
To achieve these goals, the invention provides a kind of method calculating the piezoelectric charge distribution of piezoelectron device interfaces place, comprising: receive the atomic species of the atom forming described piezoelectron device, atomic coordinates and unit cell dimension; Respectively at described piezoelectron device without strain with when having a strain, the quantity of electric charge of described interface is calculated according to atomic species, atomic coordinates and unit cell dimension, wherein, in strainless situation, the described quantity of electric charge is without the strain quantity of electric charge, and when there being strain, the described quantity of electric charge is for there being the strain quantity of electric charge; And calculate described interface described without the strain quantity of electric charge and describedly have the difference straining the quantity of electric charge to distribute with the piezoelectric charge obtaining described interface.
Correspondingly, present invention also offers a kind of system calculating the distribution of piezoelectron device interfaces place piezoelectric charge, comprising: receiving trap, for receiving the atomic species of the atom forming described piezoelectron device, atomic coordinates and unit cell dimension; And calculation element, for: respectively at described piezoelectron device without strain with when having a strain, the quantity of electric charge of described interface is calculated according to atomic species, atomic coordinates and unit cell dimension, wherein, in strainless situation, the described quantity of electric charge is without the strain quantity of electric charge, and when there being strain, the described quantity of electric charge is for there being the strain quantity of electric charge; And calculate described interface described without the strain quantity of electric charge and describedly have the difference straining the quantity of electric charge to distribute with the piezoelectric charge obtaining described interface.
Pass through technique scheme, the present invention is by calculating respectively at piezoelectron device without strain with there is the quantity of electric charge of interface under strained situation to obtain the piezoelectric charge distribution of interface, accurately can understand the distribution situation of piezoelectric charge in interface, thus can the transport property of accurate analog piezoelectron device, for optimizing piezoelectron device function, quickening piezoelectron device industry process is offered help.
Other features and advantages of the present invention are described in detail in embodiment part subsequently.
Accompanying drawing explanation
Accompanying drawing is used to provide a further understanding of the present invention, and forms a part for instructions, is used from explanation the present invention, but is not construed as limiting the invention with embodiment one below.In the accompanying drawings:
Fig. 1 is the process flow diagram of calculating piezoelectron device interfaces place provided by the invention piezoelectric charge location mode;
Fig. 2 is a kind of piezoelectron device that the embodiment of the present invention provides;
Fig. 3 (a) is the atomic scale model of the Ag-ZnO-Ag piezoelectron transistor of the embodiment provided according to Fig. 2;
Fig. 3 (b) is the Ag-ZnO-Ag piezoelectron transistor super cell inner face Average Static gesture of the embodiment provided according to Fig. 2 and macroscopical Average Static gesture;
Fig. 3 (c) is the Ag-ZnO-Ag piezoelectron transistor super cell inner face average charge density of the embodiment provided according to Fig. 2;
Fig. 4 (a) be ZnO in transistor under ± 1% stress time, the piezoelectric charge distribution plan of hcp-Ag-ZnO-Ag transistor Ag-Zn-O contact area (namely BE region) as shown in Figure 3;
Fig. 4 (b) be ZnO in transistor under ± 5% stress time, the piezoelectric charge distribution plan of hcp-Ag-ZnO-Ag transistor Ag-Zn-O contact area (namely BE region) as shown in Figure 3;
Fig. 4 (c) be ZnO in transistor under ± 1% stress time, the piezoelectric charge distribution plan of hcp-Ag-ZnO-Ag transistor Zn-O-Ag contact area (namely FC region) as shown in Figure 3;
Fig. 4 (d) be ZnO in transistor under ± 5% stress time, the piezoelectric charge distribution plan of hcp-Ag-ZnO-Ag transistor Zn-O-Ag contact area (namely FC region) as shown in Figure 3;
Fig. 5 (a) be ZnO in transistor under ± 1% stress time, the piezoelectric charge distribution plan of fcc-Ag-ZnO-Ag transistor Ag-Zn-O contact area;
Fig. 5 (b) be ZnO in transistor under ± 5% stress time, the piezoelectric charge distribution plan of fcc-Ag-ZnO-Ag transistor Ag-Zn-O contact area;
Fig. 5 (c) be ZnO in transistor under ± 1% stress time, the piezoelectric charge distribution plan of fcc-Ag-ZnO-Ag transistor Zn-O-Ag contact area;
Fig. 5 (d) be ZnO in transistor under ± 5% stress time, the piezoelectric charge distribution plan of fcc-Ag-ZnO-Ag transistor Zn-O-Ag contact area;
Fig. 6 (a) be when stress is only applied on ZnO the total piezoelectric charge of hcp-Ag-ZnO-Ag transistor Ag-Zn-O contact area with the diagram of STRESS VARIATION;
Fig. 6 (b) be when stress is only applied on ZnO the total piezoelectric charge of hcp-Ag-ZnO-Ag transistor Zn-O-Ag contact area with the diagram of STRESS VARIATION;
Fig. 6 (c) be when stress is only applied on ZnO the total piezoelectric charge of fcc-Ag-ZnO-Ag transistor Ag-Zn-O contact area with the diagram of STRESS VARIATION;
Fig. 6 (d) be when stress is only applied on ZnO the total piezoelectric charge of fcc-Ag-ZnO-Ag transistor Zn-O-Ag contact area with the diagram of STRESS VARIATION;
Fig. 7 to Fig. 9 is the diagram corresponding with Fig. 4 to Fig. 6 when stress is applied on whole transistor; And
Figure 10 is the block diagram of calculating piezoelectron device interfaces place provided by the invention piezoelectric charge compartment system.
Embodiment
Below in conjunction with accompanying drawing, the specific embodiment of the present invention is described in detail.Should be understood that, embodiment described herein, only for instruction and explanation of the present invention, is not limited to the present invention.
Fig. 1 is the process flow diagram of calculating piezoelectron device interfaces place provided by the invention piezoelectric charge location mode, and as shown in Figure 1, the method comprises: receive the atomic species of the atom forming piezoelectron device, atomic coordinates and unit cell dimension; Respectively at this piezoelectron device without strain with when having a strain, the quantity of electric charge of described interface is calculated according to received atomic species, atomic coordinates and unit cell dimension, wherein, in strainless situation, this quantity of electric charge is without the strain quantity of electric charge, and when there being strain, this quantity of electric charge is for there being the strain quantity of electric charge; And calculate described interface described without the strain quantity of electric charge and describedly have the difference straining the quantity of electric charge to distribute with the piezoelectric charge obtaining described interface.
The present invention is described for the piezoelectron device shown in Fig. 2, but it should be noted that the scope that the piezoelectron device shown in Fig. 2 is not intended to limit the present invention.
Piezoelectron device shown in Fig. 2 is that the piezoelectric semiconductor in the middle of being connected by two metal electrodes forms, and the example selection Ag (silver) shown in Fig. 2 is as metal electrode, and ZnO (zinc paste) is as middle piezoelectric semiconductor's material.Other metal electrode material that can replace have Au (gold), Al (aluminium), Pt (platinum) etc., and the piezoelectric semiconductor's material that can replace has GaN (gallium nitride), InN (indium nitride) etc.
Mark the c-axis direction of ZnO in fig. 2, when being applied on this piezoelectron device along the external carbuncle in c-axis direction, to produce piezoelectric charge in the interface of two metal electrode Ag and piezoelectric semiconductor ZnO, this piezoelectric charge is the difference having the strain quantity of electric charge and nothing to strain the quantity of electric charge.
Wherein, calculate the quantity of electric charge of interface to comprise the following steps: on the direction perpendicular to piezoelectron device interfaces, piezoelectron device is divided multiple lattice point (as, 2000 lattice points), then calculate the quantity of electric charge of each lattice point, obtain the quantity of electric charge of interface according to atomic coordinates.Wherein, perpendicular to the direction that the direction of piezoelectron device interfaces is the c-axis shown in Fig. 2.Coordinate due to each atom is known, so just can obtain the quantity of electric charge of interface according to the coordinate of the atom being in piezoelectron device interfaces place, this quantity of electric charge is positive charge and negative charge sum.
Wherein, the quantity of electric charge calculating each lattice point comprises the following steps: according to the face Average Static gesture forming the atomic species of atom of piezoelectron device, atomic coordinates and unit cell dimension and obtain piezoelectron device, then obtain the face average charge density of piezoelectron device according to this face Average Static gesture, then obtain the quantity of electric charge of each lattice point according to this face average charge density.Wherein, the quantity of electric charge in each lattice point to be multiplied with the volume of lattice point by the average charge density in this lattice point and to obtain.Face Average Static gesture according to forming the atomic species of atom of piezoelectron device, atomic coordinates and unit cell dimension and obtain piezoelectron device can adopt following algorithm to carry out: density functional theory (DensityFunctionalTheory, DFT) method or and spy in-Fu Ke (Hartree-Fock) method or semiempirical tight constraint (tight-bingding) method, this several method is algorithm well known by persons skilled in the art, and in this, it will not go into details.These methods can provide the electrostatic potential of transistor internal with space distribution, a certain specific plane (as in present specification for being parallel to the plane at transistor interface) space static electricity gesture average, just obtain face Average Static gesture.
The face average charge density ρ wherein obtaining piezoelectron device according to face Average Static gesture can adopt Poisson equation to calculate:
Wherein, V is face Average Static gesture, and z-axis is for being parallel to the c-axis direction shown in Fig. 2, and ε is specific inductive capacity.
Fig. 3 (a) is the atomic scale model of the Ag-ZnO-Ag piezoelectron transistor of the embodiment provided according to Fig. 2.As shown in Fig. 3 (a), two, left and right Ag Electrode connection middle ZnO part, contains two bilayers, i.e. the Zn-O structure of 4 individual layers.Wherein ZnO{0001} direction and Ag (111) crystal face are parallel to the c-axis and ab face (being namely parallel to the plane of piezoelectron device interfaces) that indicate in Fig. 2 respectively.Four plane A, B, C and D (representing with black dotted lines in the drawings) being parallel to Ag (111) crystal face, divided by transistor in order to three parts: wherein AB is left electrode, CD is right electrode, and BC is middle ZnO part.Model has all been applied in periodic boundary condition on a, b, c tri-directions, and the black box in Fig. 3 (a) gives a super cell of transistor.In order to simulate simple for the purpose of, in current model, do not introduce impurity and defect.Consider that metal has better ductility, thus when processing the lattice matching issues of Ag (111) face and ZnO, can by the grating constant of Ag (111) crystal face increase 11%, thus make its consistent with ZnO.
It should be noted that, for the right electrode in Fig. 3 (a), i.e. O-Ag junction, rock-steady structure is the tip position that Ag atom is in oxygen atom; For the left electrode in Fig. 3 (a), i.e. Ag-Zn junction, there are two kinds of stable structures, six side's VOID POSITIONS (hcp) of Zn and center of area VOID POSITIONS (fcc).Thus according to the structure at Ag-Zn plane of polarization place, there are two kinds of different stable crystal tubular constructions, respectively called after hcp-Ag-ZnO-Ag and fcc-Ag-ZnO-Ag transistor.Shown in Fig. 3 (a) is the structure of hcp-Ag-ZnO-Ag transistor, but the method for the piezoelectric charge at calculating piezoelectron device interfaces place described in the invention distribution is applicable to the structure of fcc-Ag-ZnO-Ag transistor too.
Optimization for atomic structure model can take method well known to those skilled in the art: first, optimizes the atomic structure of block ZnO and Ag (111) crystal face; Secondly, with ZnO and Ag (111) structure structure hcp-and the fcc-Ag-ZnO-Ag transistor optimizing gained, and the stabilizing distance of ZnO and Ag (111) structure is obtained; Finally, the position of atoms all in system is optimized, is not applied the transistor rock-steady structure under stress.
External carbuncle is along the c-axis direction shown in Fig. 3, and the stress that transistor is stretched along c-axis direction is just defined as, and the stress making it compress is defined as negative.The size of the strain that external carbuncle causes is selected by-5% to+5%, and point two kinds of modes are applied on transistor: (1) stress is only applied on middle ZnO area territory; (2) stress is applied on whole transistor.In order to obtain the rock-steady structure of transistor under stress, the atom that can be subject to effect of stress to those carries out the optimization (atomic coordinates relaxation) of structure.Because the coordinate of all atoms all will carry out relaxation in (2) kind method, thus it expends the more time than (1) kind method.Below, the structure that the present invention mainly obtains with (1) method is described.In fact, the structure of method gained in (2) is utilized also can to obtain similar piezoelectric charge distribution.
Fig. 3 (b) is Ag-ZnO-Ag piezoelectron transistor super cell's inner face Average Static gesture (solid black lines) and macroscopical Average Static gesture (black dotted line) of the embodiment provided according to Fig. 3 (a).Wherein macroscopical Average Static gesture is the mean value of trying to achieve along c-axis direction on Average Static gesture basis, face, and its computing method are well known to those skilled in the art, and in this, it will not go into details.Fig. 3 (c) is the Ag-ZnO-Ag piezoelectron transistor super cell inner face average charge density of the embodiment provided according to Fig. 3 (a).Wherein, the ordinate of Fig. 3 (b) is electromotive force (unit is electron-volt), and the ordinate of Fig. 3 (c) is that (unit is absolute electron charge/dust to face average charge density value
3), horizontal ordinate is relative position.
As can be seen from Fig. 3 (b) and Fig. 3 (c), in four individual layer Zn-O in the ZnO area territory in the transistor, similar from the face Average Static gesture corresponding to left side number the 2nd layer of Zn-O as shown in the figure and face average charge density and third layer, and face Average Static gesture corresponding to Zn-O of the 1st layer and the 4th layer and face average charge density are owing to being subject to the impact of Ag electrode and two-layer different from centre.In addition, macroscopical electrostatic potential linearly (represented by the bold dashed lines in Fig. 3 (b)) in the 2nd, 3 two-layer Zn-O and the 1st, 4 two-layer in deviate from linear.By above analysis, three part: BE can be divided into be left contact area middle ZnO area territory by the plane that E and F two is parallel to ab face, comprise the left several ground floor Zn-O from ZnO area territory as shown in Figure 3, FC is right contact area, comprise the left several 4th layer of Zn-O from ZnO area territory as shown in Figure 3, and EF is ZnO interior zone, comprise left several 2nd, the 3 layer of Zn-O from ZnO area territory as shown in Figure 3, as shown in Figure 3.
It should be noted that, although only give the structure of hcp-Ag-ZnO-Ag transistor in figure 3, but above method used, comprise structure optimization, calculate the method for face Average Static gesture and macroscopical Average Static gesture, applying stress and division left and right contact area, be applicable to fcc-Ag-ZnO-Ag transistor too.
Fig. 4 is stress hcp-Ag-ZnO-Ag transistor contacts region piezoelectric charge distribution plan when being only applied on ZnO.Wherein, Fig. 4 (a) be ZnO in transistor under ± 1% stress time, the piezoelectric charge distribution plan of the Ag-Zn-O contact area of hcp-Ag-ZnO-Ag transistor (namely left contact area BE) as shown in Figure 3; Fig. 4 (b) be ZnO in transistor under ± 5% stress time, the piezoelectric charge distribution plan of the Ag-Zn-O contact area of hcp-Ag-ZnO-Ag transistor (namely left contact area BE) as shown in Figure 3; Fig. 4 (c) be ZnO in transistor under ± 5% stress time, the piezoelectric charge distribution plan of the contact area of the Zn-O-Ag of hcp-Ag-ZnO-Ag transistor (namely right contact area FC) as shown in Figure 3; Fig. 4 (d) be ZnO in transistor under ± 5% stress time, the piezoelectric charge distribution plan of the Zn-O-Ag contact area of hcp-Ag-ZnO-Ag transistor (namely right contact area FC) as shown in Figure 3.Wherein, curve 1 represents that transistor is compressed the piezoelectric charge distribution curve of stress (i.e. negative stress), curve 2 represents that transistor is subject to the piezoelectric charge distribution curve of drawing stress (i.e. normal stress), and illustration is contact area CHARGE DISTRIBUTION (namely having the distribution of strain electric charge).In Fig. 4, horizontal ordinate is relative position in contact area, and ordinate is absolute electron charge.
Fig. 5 is the fcc-Ag-ZnO-Ag transistor contacts region piezoelectric charge distribution plan when stress is only applied on ZnO.Wherein, Fig. 5 (a) be ZnO in transistor under ± 1% stress time, the piezoelectric charge distribution plan of the Ag-Zn-O contact area of fcc-Ag-ZnO-Ag transistor; Fig. 5 (b) be ZnO in transistor under ± 5% stress time, the piezoelectric charge distribution plan of the Ag-Zn-O contact area of fcc-Ag-ZnO-Ag transistor; Fig. 5 (c) be ZnO in transistor under ± 1% stress time, the piezoelectric charge distribution plan of the Zn-O-Ag contact area of fcc-Ag-ZnO-Ag transistor; Fig. 5 (d) be ZnO in transistor under ± 5% stress time, the piezoelectric charge distribution plan of the Zn-O-Ag contact area of fcc-Ag-ZnO-Ag transistor.Wherein, curve 3 represents that transistor is compressed the piezoelectric charge distribution curve of stress (i.e. negative stress), curve 4 represents that transistor is subject to the piezoelectric charge distribution curve of drawing stress (i.e. normal stress), and illustration is contact area CHARGE DISTRIBUTION (namely having the distribution of strain electric charge).In Fig. 5, horizontal ordinate is relative position in contact area, and ordinate is absolute electron charge.
CHARGE DISTRIBUTION shown in Fig. 4 and Fig. 5 illustration shows the fluctuation of atomic scale.In classical piezoelectron theory, piezoelectric charge is defined as the electric charge produced by extraneous stress in contact area.According to this definition, can calculate in contact area and be subject under stress and the difference of CHARGE DISTRIBUTION under not being subject to stress, the difference of this CHARGE DISTRIBUTION is exactly the distribution of the piezoelectric charge shown in Fig. 4 and Fig. 5.As can be seen from Fig. 4 and Fig. 5, the piezoelectric charge distribution of the identical surface of contact of hcp-with fcc-transistor under identical stress is similar.But the distribution of the piezoelectric charge of left and right surface of contact is but not identical, this is because the structure of two surface of contact asymmetric.In addition, piezoelectric charge be distributed in different stress under present approximate symmetry: when stress is smaller, when namely ± 1%, piezoelectric charge under counter stress is scattered in approximate Mirror Symmetry, as Fig. 4 (a), 4 (c), shown in 5 (a) He 5 (c).But when stress increases, when arriving ± 5%, the piezoelectric charge distribution under reverse pressure deviate from Mirror Symmetry, and as Fig. 4 (b), 4 (d), shown in 5 (b) He 5 (d).Wherein, depart from larger peak to mark with arrow in the drawings.
Fig. 6 be when stress is only applied on ZnO the total piezoelectric charge in transistor contacts region with the diagram of STRESS VARIATION.Wherein, total Fig. 6 (a) is the diagram of Ag-Zn-O contact area piezoelectric charge with STRESS VARIATION of the hcp-Ag-ZnO-Ag transistor when stress is only applied on ZnO; Fig. 6 (b) is the diagram of the total piezoelectric charge of Zn-O-Ag contact area with STRESS VARIATION of the hcp-Ag-ZnO-Ag transistor when stress is only applied on ZnO; Fig. 6 (c) is the diagram of the total piezoelectric charge of Ag-Zn-O contact area with STRESS VARIATION of the fcc-Ag-ZnO-Ag transistor when stress is only applied on ZnO; Fig. 6 (d) is the diagram of the total piezoelectric charge of Zn-O-Ag contact area with STRESS VARIATION of the fcc-Ag-ZnO-Ag transistor when stress is only applied on ZnO.Wherein, the Ag-Zn-O contact area of Fig. 6 (a) and Fig. 6 (b) and Zn-O-Ag contact area are left contact area in the atomic scale model of the transistor shown in Fig. 3 and right contact area respectively, for the fcc-Ag-ZnO-Ag transistor described in Fig. 6 (c) and Fig. 6 (d), those skilled in the art are to be understood that this fcc-Ag-ZnO-Ag transistor also should exist and Ag-Zn-O (left side) contact area like hcp-Ag-ZnO-Ag transistor-like and Zn-O-Ag (right side) contact area.Wherein, horizontal ordinate represents stress intensity, and ordinate represents absolute electron charge.
It should be noted that, the total charge dosage in other regions except contact area changes to some extent with external carbuncle hardly, and this illustrates that piezoelectric charge is all distributed in contact area, and its distribution length is exactly the length of contact area.For two kinds of transistors (i.e. hcp-Ag-ZnO-Ag transistor and fcc-Ag-ZnO-Ag transistor), the length in their region, left and right is closer to each other, is approximately
the distributed areas that this and existing classical piezoelectron theory are supposed in studying
be in same magnitude.It can also be seen that from Fig. 6, piezoelectric charge distribution is very uneven, and can find larger peak between Ag and Zn atom and near O atom, these are different from the equally distributed hypothesis of piezoelectric charge done in existing research.No matter that in left contact area or right contact area, the size increasing stretching/compressing stress obviously can't change the distribution shape of piezoelectric charge, and only can increase the size of peak value.
To illustrate in Fig. 6 when stress is only applied on ZnO in hcp-transistor and fcc-transistor that in left/right contact area, total charge dosage is with the change of external carbuncle.Two kinds of transistors give identical trend, and in contact area, total charge dosage demonstrates obvious linear trends of change with external carbuncle.For left contact area, compression stress makes that positive charge in region increases and drawing stress makes the negative charge in region increase, and pertinent trends can see Fig. 5 (a) and 5 (c).On the other hand, for right contact area, compression stress makes that negative charge in region increases and drawing stress makes positive charge in region increase, and pertinent trends is provided by Fig. 5 (b) and 5 (d), contrary with left region.Except two contact areas, also calculate left and right Ag electrode and ZnO interior zone (not shown), the total charge dosage in these regions changes to some extent with external carbuncle hardly, and this illustrates that all piezoelectric charges are all distributed in two contact areas.This conclusion conforms to classical piezoelectron theory.
Accordingly, Fig. 7 to Fig. 9 is the diagram corresponding with Fig. 4 to Fig. 6 when stress is applied on whole transistor.
Figure 10 is the block diagram of calculating piezoelectron device interfaces place provided by the invention piezoelectric charge compartment system, and as shown in Figure 10, this system comprises receiving trap and calculation element.Wherein receiving trap is for receiving the atomic species of the atom forming piezoelectron device, atomic coordinates and unit cell dimension, calculation element is used for: respectively at piezoelectron device without strain with when having a strain, according to the quantity of electric charge forming the atomic species of atom of piezoelectron device, atomic coordinates and unit cell dimension calculating interface, wherein, in strainless situation, this quantity of electric charge is without the strain quantity of electric charge, and when there being strain, the described quantity of electric charge is for there being the strain quantity of electric charge; And calculate interface without the strain quantity of electric charge and describedly have the difference straining the quantity of electric charge to distribute with the piezoelectric charge obtaining described interface.
It should be noted that, the detail of calculating piezoelectron device interfaces place provided by the invention piezoelectric charge compartment system and benefit corresponding with calculating piezoelectron device interfaces place provided by the invention piezoelectric charge location mode, in this, it will not go into details.
Below the preferred embodiment of the present invention is described in detail by reference to the accompanying drawings; but; the present invention is not limited to the detail in above-mentioned embodiment; within the scope of technical conceive of the present invention; can carry out multiple simple variant to technical scheme of the present invention, these simple variant all belong to protection scope of the present invention.
According to the technology of above calculating piezoelectron device interfaces place provided by the invention piezoelectric charge distribution, experimentally can obtain following experimental result: smaller at stress, as, when ± 1%, piezoelectric charge distribution under counter stress is approximate Mirror Symmetry, but, when stress increases, during as arrived ± 5%, the piezoelectric charge distribution under counter stress deviate from Mirror Symmetry.
The process of calculating piezoelectric charge distribution provided by the invention is easy, utilize the result obtained can simulate more accurately the serviceability of piezoelectron device, by calculating the piezoelectric charge distribution of different piezoelectric, can simulate the performance that transports of piezoelectron device, carry out developing, producing to find out the best device of result, with the device more optimized, device research and development time and production cost can be saved like this.
It should be noted that in addition, each the concrete technical characteristic described in above-mentioned embodiment, in reconcilable situation, can be combined by any suitable mode.In order to avoid unnecessary repetition, the present invention illustrates no longer separately to various possible array mode.
In addition, also can carry out combination in any between various different embodiment of the present invention, as long as it is without prejudice to thought of the present invention, it should be considered as content disclosed in this invention equally.
Claims (10)
1. calculate a method for piezoelectron device interfaces place piezoelectric charge distribution, it is characterized in that, comprising:
Receive the atomic species of the atom forming described piezoelectron device, atomic coordinates and unit cell dimension;
Respectively at described piezoelectron device without strain with when having a strain, the quantity of electric charge of described interface is calculated according to described atomic species, atomic coordinates and unit cell dimension, wherein, in strainless situation, the described quantity of electric charge is without the strain quantity of electric charge, and when there being strain, the described quantity of electric charge is for there being the strain quantity of electric charge; And
What calculate described interface is described without the strain quantity of electric charge and describedly have the difference straining the quantity of electric charge to distribute with the piezoelectric charge obtaining described interface.
2. method according to claim 1, is characterized in that, the quantity of electric charge of described calculating interface comprises:
Described piezoelectron device is divided multiple lattice point by the direction perpendicular to this piezoelectron device interfaces; And
Calculate the quantity of electric charge of each lattice point, obtain the quantity of electric charge of described interface according to described atomic coordinates.
3. method according to claim 2, is characterized in that, the quantity of electric charge of each lattice point of described calculating comprises:
The face Average Static gesture of described piezoelectron device is obtained according to described atomic species, atomic coordinates and unit cell dimension;
The face average charge density of described piezoelectron device is obtained according to described Average Static gesture; And
The quantity of electric charge of each lattice point is obtained according to described average charge density.
4. method according to claim 3, it is characterized in that, the described face Average Static gesture obtaining described piezoelectron device according to described atomic species, atomic coordinates and unit cell dimension adopts density functional theory DFT method or Hartree-fock method or semiempirical tight constraint method.
5. method according to claim 3, is characterized in that, the face average charge density obtaining described piezoelectron device according to described Average Static gesture adopts Poisson equation to calculate.
6. calculate a system for piezoelectron device interfaces place piezoelectric charge distribution, it is characterized in that, comprising:
Receiving trap, for receiving the atomic species of the atom forming described piezoelectron device, atomic coordinates and unit cell dimension; And
Calculation element, for:
Respectively at described piezoelectron device without strain with when having a strain, the quantity of electric charge of described interface is calculated according to described atomic species, atomic coordinates and unit cell dimension, wherein, in strainless situation, the described quantity of electric charge is without the strain quantity of electric charge, and when there being strain, the described quantity of electric charge is for there being the strain quantity of electric charge; And
What calculate described interface is described without the strain quantity of electric charge and describedly have the difference straining the quantity of electric charge to distribute with the piezoelectric charge obtaining described interface.
7. system according to claim 6, is characterized in that, the quantity of electric charge that described calculation element calculates interface comprises:
Described piezoelectron device is divided multiple lattice point by the direction perpendicular to this piezoelectron device interfaces; And
Calculate the quantity of electric charge of each lattice point, obtain the quantity of electric charge of described interface according to described atomic coordinates.
8. system according to claim 7, is characterized in that, the quantity of electric charge that described calculation element calculates each lattice point comprises:
The face Average Static gesture of described piezoelectron device is obtained according to described atomic species, atomic coordinates and unit cell dimension;
The face average charge density of described piezoelectron device is obtained according to described Average Static gesture; And
The quantity of electric charge of each lattice point is obtained according to described average charge density.
9. system according to claim 8, it is characterized in that, described calculation element adopts density functional theory DFT method or Hartree-fock method or semiempirical tight constraint method to obtain the face Average Static gesture of described piezoelectron device according to described atomic species, atomic coordinates and unit cell dimension.
10. system according to claim 9, is characterized in that, described calculation element adopts Poisson equation to calculate the face average charge density obtaining described piezoelectron device according to described Average Static gesture.
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