CN105092989B - Calculate the method and system of piezoelectric charge distribution at piezoelectron device interfaces - Google Patents
Calculate the method and system of piezoelectric charge distribution at piezoelectron device interfaces Download PDFInfo
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Abstract
The invention discloses the method and system for calculating piezoelectric charge distribution at piezoelectron device interfaces, this method includes：Receive atomic species, atomic coordinates and the unit cell dimension for constituting the atom of piezoelectron device；Respectively in the case where piezoelectron device is without straining and having strain, the quantity of electric charge of interface is calculated, wherein in strainless situation, the quantity of electric charge is without the strain quantity of electric charge, and in the case where there is strain, the quantity of electric charge is to have the strain quantity of electric charge；Calculate being distributed without the strain quantity of electric charge with there is the difference of the strain quantity of electric charge with the piezoelectric charge for obtaining interface for interface.The present invention is by calculating separately in piezoelectron device without straining and have the quantity of electric charge of interface under strained situation to be distributed to obtain the piezoelectric charge of interface, piezoelectric charge can be known precisely in the distribution situation of interface, so as to accurately simulate the transport property of piezoelectron device, help is provided for optimization piezoelectron device function, quickening piezoelectron device industry process.
Description
Technical field
The present invention relates to the technologies for the piezoelectric charge distribution for calculating piezoelectron device, and in particular, to calculates piezoelectricity
The method and system of electronics device interface piezoelectric charge distribution.
Background technique
The core of piezoelectron device is piezoelectric semiconductor, such as zinc oxide, gallium nitride, indium nitride.In the external world
Under the action of stress, the surface of piezoelectric semiconductor can generate piezoelectric charge and corresponding piezoelectric field, to influence semiconductor
Transport property.Therefore, it is possible to substituted using extraneous stress traditional gate electrode to the transport property of piezoelectron device into
Row regulation, this is called piezoelectron.The piezoelectricity that piezoelectric semiconductor and other materials interface generate in piezoelectron device
Charge is the key factor of piezoelectron effect.Elaborate piezoelectric charge to device currently, having relevant theoretical research
Regulation Mechanism, but used method is based only upon the finite element method of classical piezoelectric theory, Semiconductor Physics and macroscopic view,
Simple approximation is also taken to distribution length of the piezoelectric charge at micro interface and distribution shape, thus is unable to get piezoelectricity
The regularity of distribution of charge.
Summary of the invention
The object of the present invention is to provide the method and systems for calculating piezoelectric charge distribution at piezoelectron device interfaces, use
Piezoelectric charge distribution in the piezoelectric charge distribution especially interface for solving the problem of to calculate piezoelectron device.
To achieve the goals above, the present invention provides piezoelectric charges at a kind of calculating piezoelectron device interfaces to be distributed
Method, including：Receive atomic species, atomic coordinates and the unit cell dimension for constituting the atom of the piezoelectron device；Point
Not in the case where the piezoelectron device is without straining and having strain, according to atomic species, atomic coordinates and unit cell dimension
Calculate the quantity of electric charge of the interface, wherein in strainless situation, the quantity of electric charge is without the strain quantity of electric charge, Yi Ji
In the case where having strain, the quantity of electric charge is to have the strain quantity of electric charge；And calculate the described without the strain quantity of electric charge of the interface
It is distributed with the difference for having the strain quantity of electric charge with the piezoelectric charge for obtaining the interface.
Correspondingly, the system that piezoelectric charge is distributed at piezoelectron device interfaces is calculated the present invention also provides a kind of,
Including：Reception device is big for receiving the atomic species for constituting the atom of the piezoelectron device, atomic coordinates and structure cell
It is small；And computing device, it is used for：Respectively in the case where the piezoelectron device is without straining and having strain, according to atom
Type, atomic coordinates and unit cell dimension calculate the quantity of electric charge of the interface, wherein in strainless situation, the charge
Amount is, without the strain quantity of electric charge, and in the case where there is strain, the quantity of electric charge is there is the strain quantity of electric charge；And calculate the boundary
The piezoelectric charge distribution for obtaining the interface with the difference for having the strain quantity of electric charge without the strain quantity of electric charge at face.
Through the above technical solutions, the present invention is by calculating separately in piezoelectron device without straining and have strained situation
The quantity of electric charge of lower interface is distributed to obtain the piezoelectric charge of interface, can know precisely piezoelectric charge in point of interface
Cloth situation for optimization piezoelectron device function, is accelerated so as to accurately simulate the transport property of piezoelectron device
Piezoelectron device industry process provides help.
Other features and advantages of the present invention will the following detailed description will be given in the detailed implementation section.
Detailed description of the invention
The drawings are intended to provide a further understanding of the invention, and constitutes part of specification, with following tool
Body embodiment is used to explain the present invention together, but is not construed as limiting the invention.In the accompanying drawings：
Fig. 1 is the flow chart of piezoelectric charge location mode at calculating piezoelectron device interfaces provided by the invention；
Fig. 2 is a kind of piezoelectron device provided in an embodiment of the present invention；
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 that Ag-ZnO-Ag piezoelectron transistor super cell's inner face of the embodiment provided according to fig. 2 is average
Electrostatic potential and macroscopical Average Static gesture；
Fig. 3 (c) is that Ag-ZnO-Ag piezoelectron transistor super cell's inner face of the embodiment provided according to fig. 2 is average
Charge density；
Fig. 4 (a) be ZnO in transistor under ± 1% stress when, the contact zone hcp-Ag-ZnO-Ag transistor Ag-Zn-O
The piezoelectric charge distribution map in domain (region BE i.e. as shown in Figure 3)；
Fig. 4 (b) be ZnO in transistor under ± 5% stress when, the contact zone hcp-Ag-ZnO-Ag transistor Ag-Zn-O
The piezoelectric charge distribution map in domain (region BE i.e. as shown in Figure 3)；
Fig. 4 (c) be ZnO in transistor under ± 1% stress when, the contact zone hcp-Ag-ZnO-Ag transistor Zn-O-Ag
The piezoelectric charge distribution map in domain (region FC i.e. as shown in Figure 3)；
Fig. 4 (d) be ZnO in transistor under ± 5% stress when, the contact zone hcp-Ag-ZnO-Ag transistor Zn-O-Ag
The piezoelectric charge distribution map in domain (region FC i.e. as shown in Figure 3)；
Fig. 5 (a) be ZnO in transistor under ± 1% stress when, the contact zone fcc-Ag-ZnO-Ag transistor Ag-Zn-O
The piezoelectric charge distribution map in domain；
Fig. 5 (b) be ZnO in transistor under ± 5% stress when, the contact zone fcc-Ag-ZnO-Ag transistor Ag-Zn-O
The piezoelectric charge distribution map in domain；
Fig. 5 (c) be ZnO in transistor under ± 1% stress when, the contact zone fcc-Ag-ZnO-Ag transistor Zn-O-Ag
The piezoelectric charge distribution map in domain；
Fig. 5 (d) be ZnO in transistor under ± 5% stress when, the contact zone fcc-Ag-ZnO-Ag transistor Zn-O-Ag
The piezoelectric charge distribution map in domain；
Fig. 6 (a) is the total piezoelectricity of hcp-Ag-ZnO-Ag transistor Ag-Zn-O contact area when stress is applied only on ZnO
Charge with stress variation diagram；
Fig. 6 (b) is the total piezoelectricity of hcp-Ag-ZnO-Ag transistor Zn-O-Ag contact area when stress is applied only on ZnO
Charge with stress variation diagram；
Fig. 6 (c) is the total piezoelectricity of fcc-Ag-ZnO-Ag transistor Ag-Zn-O contact area when stress is applied only on ZnO
Charge with stress variation diagram；
Fig. 6 (d) is the total piezoelectricity of fcc-Ag-ZnO-Ag transistor Zn-O-Ag contact area when stress is applied only on ZnO
Charge with stress variation diagram；
Fig. 7 to Fig. 9 is the diagram corresponding with fig. 4 to fig. 6 when stress is applied on entire transistor；And
Figure 10 is the block diagram of piezoelectric charge compartment system at calculating piezoelectron device interfaces provided by the invention.
Specific embodiment
Below in conjunction with attached drawing, detailed description of the preferred embodiments.It should be understood that this place is retouched
The specific embodiment stated is merely to illustrate and explain the present invention, and is not intended to restrict the invention.
Fig. 1 is the flow chart of piezoelectric charge location mode at calculating piezoelectron device interfaces provided by the invention, such as
Shown in Fig. 1, this method includes：Receive atomic species, atomic coordinates and the unit cell dimension for constituting the atom of piezoelectron device；
Respectively in the case where the piezoelectron device is without straining and having strain, atomic species, atomic coordinates based on the received
The quantity of electric charge of the interface is calculated with unit cell dimension, wherein in strainless situation, which is without strain charge
Amount, and in the case where there is strain, which is to have the strain quantity of electric charge；And calculate the no strain of the interface
The quantity of electric charge and the difference for having the strain quantity of electric charge are distributed with the piezoelectric charge for obtaining the interface.
The present invention is illustrated by taking piezoelectron device shown in Fig. 2 as an example, but it should be noted that shown in Fig. 2
Piezoelectron device is not intended to limit the scope of the present invention.
Piezoelectron device shown in Fig. 2 is formed by two intermediate piezoelectric semiconductors of metal electrode connection, Fig. 2 institute
The example selection Ag (silver) shown is used as metal electrode, and ZnO (zinc oxide) is as intermediate piezoelectric semiconductor's material.Other can be replaced
The metal electrode material changed has Au (gold), Al (aluminium), Pt (platinum) etc., and the piezoelectric semiconductor's material that can be replaced has GaN (nitridation
Gallium), InN (indium nitride) etc..
In the c-axis direction that ZnO has been marked in figure 2, the piezoelectron device is applied in the external carbuncle along c-axis direction
When upper, piezoelectric charge will be generated in the interface of two metal electrode Ag and piezoelectric semiconductor ZnO, which is to have strain
The quantity of electric charge and the difference without the strain quantity of electric charge.
Wherein, the quantity of electric charge for calculating interface includes the following steps：In the direction perpendicular to piezoelectron device interfaces
On piezoelectron device divided into multiple lattice points (e.g., 2000 lattice points), the quantity of electric charge of each lattice point is then calculated, according to original
Subcoordinate obtains the quantity of electric charge of interface.It wherein, is c-axis shown in Fig. 2 perpendicular to the direction of piezoelectron device interfaces
Direction.Since the coordinate of each atom is known, it is possible to according to the atom at piezoelectron device interfaces
Coordinate can be obtained by the quantity of electric charge of interface, which is the sum of positive charge and negative electrical charge.
Wherein, the quantity of electric charge for calculating each lattice point includes the following steps：According to the atom for constituting piezoelectron device
Atomic species, atomic coordinates and unit cell dimension obtain the face Average Static gesture of piezoelectron device, then average according to the face
Electrostatic potential obtains the face average charge density of piezoelectron device, and then according to the face, average charge density obtains each lattice point
The quantity of electric charge.Wherein, the quantity of electric charge in each lattice point is multiplied to obtain by the average charge density in the lattice point with the volume of lattice point.
Piezoelectron device is obtained according to atomic species, atomic coordinates and the unit cell dimension of the atom for constituting piezoelectron device
Face Average Static gesture can be carried out using following algorithm：Density functional theory (Density Functional Theory, DFT)
Method or with trie-Fu Ke (Hartree-Fock) method or semiempirical close 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 in transistor
Portion with spatial distribution electrostatic potential, a certain specific plane (being to be parallel to the plane at transistor interface in such as present specification)
Space static electricity gesture it is average, just obtained face Average Static gesture.
Poisson side wherein can be used according to the face average charge density ρ that face Average Static gesture obtains piezoelectron device
Journey calculates：
Wherein, V is face Average Static gesture, and z-axis is to be parallel to c-axis direction shown in Fig. 2, and ε is dielectric constant.
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), the two Ag electrodes in left and right are connected to the intermediate part ZnO, contain two bilayers, i.e., the Zn-O of 4 single layers
Structure.Wherein { 0001 } direction ZnO is respectively parallel to c-axis marked in Fig. 2 with Ag (111) crystal face and the face ab (is parallel to
The plane of piezoelectron device interfaces).Four are parallel to plane A, B, C and D of Ag (111) crystal face (with black void in figure
Line indicates), transistor has been divided into three parts：Wherein AB is left electrode, and CD is right electrode, and BC is the intermediate part ZnO.
Model has all been applied periodic boundary condition on tri- directions a, b, c, and the black box in Fig. 3 (a) gives transistor
A super cell.In order to which simulation is for the sake of simplicity, without introducing impurity and defect in current model.In view of metal has
There is better ductility, thus when handling the lattice matching issues in (111) face Ag and ZnO, it can be by the crystalline substance of Ag (111) crystal face
Lattice constant increases 11%, to keep it consistent with ZnO.
It should be noted that is, the junction O-Ag, rock-steady structure are that Ag atom is in oxygen for the right electrode in Fig. 3 (a)
The top position of atom；For the left electrode in Fig. 3 (a), the i.e. junction Ag-Zn, there are two kinds of stable structures, six sides of Zn
VOID POSITIONS (hcp) and center of area VOID POSITIONS (fcc).Thus according to the structure at Ag-Zn plane of polarization, there are two different steady
Determine transistor arrangement, is respectively designated as hcp-Ag-ZnO-Ag and fcc-Ag-ZnO-Ag transistor.It is hcp- shown in Fig. 3 (a)
The structure of Ag-ZnO-Ag transistor, but the piezoelectric charge point calculated at piezoelectron device interfaces described in the invention
The method of cloth is applied equally to the structure of fcc-Ag-ZnO-Ag transistor.
Method well known to those skilled in the art can be taken for the optimization of atomic structure model：Firstly, optimization block
The atomic structure of ZnO and Ag (111) crystal face；Secondly, with resulting ZnO and Ag (111) structure construction hcp- and fcc-Ag- is optimized
ZnO-Ag transistor, and obtain the stabilizing distance of ZnO and Ag (111) structure；Finally, the position to atoms all in system carries out
Optimization, is not applied the transistor rock-steady structure under stress.
External carbuncle makes transistor be positive along the stress regulation that c-axis direction stretches along c-axis direction shown in Fig. 3, and makes it
The stress regulation of compression is negative.The size of strain caused by external carbuncle is selected by -5% to+5%, and a point two ways is applied to
On transistor：(1) stress is only applied on intermediate ZnO area domain；(2) stress is applied on entire transistor.In order to be answered
The rock-steady structure of transistor under power can be carried out optimization (the atomic coordinates relaxation of structure to those by the atom of stress
Henan).Because the coordinate of all atoms will carry out relaxation in (2) kind method, thus it is expended more than (1) kind method
Time.Below, the present invention is mainly illustrated with the obtained structure of (1) method.In fact, utilizing side in (2)
The resulting structure of method can also obtain similar piezoelectric charge distribution.
Fig. 3 (b) is flat according to Ag-ZnO-Ag piezoelectron transistor super cell's inner face of Fig. 3 (a) embodiment provided
Equal electrostatic potential (solid black lines) and macroscopical Average Static gesture (black dotted line).Wherein macroscopical Average Static gesture is in face Average Static
The average value acquired on the basis of gesture along c-axis direction, calculation method are well known to those skilled in the art, and in this, it will not go into details.
Fig. 3 (c) is close according to Ag-ZnO-Ag piezoelectron transistor super cell's inner face mean charge of Fig. 3 (a) embodiment provided
Degree.Wherein, the ordinate of Fig. 3 (b) is potential (unit is electron-volt), and the ordinate of Fig. 3 (c) is face average charge density value
(unit be absolute electron charge/angstrom3), abscissa is relative position.
In four single layer Zn-O in the ZnO area domain between it can be seen that in the transistor in Fig. 3 (b) and Fig. 3 (c), from such as
Face Average Static gesture corresponding to number the 2nd layer of Zn-O in the left side shown in figure and face average charge density are similar to third layer, and
Face Average Static gesture corresponding to 1st layer and the 4th layer of Zn-O and face average charge density due to influenced by Ag electrode and with
Intermediate two layers is different.In addition, macroscopical electrostatic potential is linear (by the bold dashed lines table in Fig. 3 (b) in the 2nd, 3 two layers of Zn-O
Show) and deviated from two layers the 1st, 4 linear.By analyzing above, can be parallel to E and F two face ab plane will in
Between ZnO area domain be divided into three parts：BE is left contact area, including left several first layer Zn- from ZnO area domain as shown in Figure 3
O, FC are right contact area, and including the 4th layer of Zn-O of left number from ZnO area domain as shown in Figure 3, and EF is ZnO interior zone, packet
The the 2nd, 3 layer of Zn-O of left number from ZnO area domain as shown in Figure 3 is included, as shown in Figure 3.
It should be noted that, although the structure of hcp-Ag-ZnO-Ag transistor is only gived in Fig. 3, but the above institute
Method, including structure optimization, calculating face Average Static gesture and macroscopical Average Static gesture, application stress and division left and right connect
The method for touching region, is applied equally to fcc-Ag-ZnO-Ag transistor.
Fig. 4 is hcp-Ag-ZnO-Ag transistor contacts region piezoelectric charge distribution map when stress is applied only on ZnO.Its
In, Fig. 4 (a) be ZnO in transistor under ± 1% stress when, the Ag-Zn-O contact area of hcp-Ag-ZnO-Ag transistor
The piezoelectric charge distribution map of (left contact area BE i.e. as shown in Figure 3)；Fig. 4 (b) is ZnO in transistor in ± 5% stress
When lower, the piezoelectric electro of the Ag-Zn-O contact area (left contact area BE i.e. as shown in Figure 3) of hcp-Ag-ZnO-Ag transistor
Lotus distribution map；Fig. 4 (c) be ZnO in transistor under ± 5% stress when, the Zn-O-Ag's of hcp-Ag-ZnO-Ag transistor
The piezoelectric charge distribution map of contact area (right contact area FC i.e. as shown in Figure 3)；Fig. 4 (d) be ZnO in transistor ±
When under 5% stress, the Zn-O-Ag contact area (right contact area FC i.e. as shown in Figure 3) of hcp-Ag-ZnO-Ag transistor
Piezoelectric charge distribution map.Wherein, curve 1 indicates piezoelectric charge distribution curve of the transistor by compression stress (i.e. negative stress),
Curve 2 indicates that transistor is stretched the piezoelectric charge distribution curve of stress (i.e. direct stress), and illustration is contact area charge point
Cloth (distribution for having strain charge).Abscissa is relative position in contact area in Fig. 4, and ordinate is absolute electron charge.
Fig. 5 is the fcc-Ag-ZnO-Ag transistor contacts region piezoelectric charge distribution map when stress is applied only on ZnO.
Wherein, Fig. 5 (a) be ZnO in transistor under ± 1% stress when, the contact zone Ag-Zn-O of fcc-Ag-ZnO-Ag transistor
The piezoelectric charge distribution map in domain；Fig. 5 (b) be ZnO in transistor under ± 5% stress when, fcc-Ag-ZnO-Ag transistor
The piezoelectric charge distribution map of Ag-Zn-O contact area；Fig. 5 (c) be ZnO in transistor under ± 1% stress when, fcc-Ag-
The piezoelectric charge distribution map of the Zn-O-Ag contact area of ZnO-Ag transistor；Fig. 5 (d) is that the ZnO in transistor is answered ± 5%
When under power, the piezoelectric charge distribution map of the Zn-O-Ag contact area of fcc-Ag-ZnO-Ag transistor.Wherein, curve 3 indicates brilliant
Piezoelectric charge distribution curve of the body pipe by compression stress (i.e. negative stress), curve 4 indicate that transistor is stretched stress (i.e. just
Stress) piezoelectric charge distribution curve, illustration is contact area distribution of charges the distribution of charge (have strain).Horizontal seat in Fig. 5
It is designated as relative position in contact area, ordinate is absolute electron charge.
Distribution of charges shown in Fig. 4 and Fig. 5 illustration shows the fluctuation of atomic scale.It studies the science in classical piezoelectron
In, piezoelectric charge is defined as the charge generated in contact area by extraneous stress.According to this definition, can calculate
By under stress and being not affected by the difference of distribution of charges under stress in contact area, the difference of this distribution of charges be exactly Fig. 4 and
The distribution of piezoelectric charge shown in Fig. 5.As can be seen that the identical contact surface of hcp- with fcc- transistor is in phase from Fig. 4 and Fig. 5
It is similar with the piezoelectric charge distribution under stress.However, left and right contact surface piezoelectric charge distribution it is but not identical, this be because
For the structure and asymmetry of two contact surfaces.In addition, being distributed under different stress for piezoelectric charge shows approximately symmetrically
Property：When stress is smaller, i.e., when ± 1%, it is symmetrical that the piezoelectric charge under counter stress is scattered in approximate mirror surface, such as Fig. 4 (a), 4
(c), shown in 5 (a) and 5 (c).However, when reaching ± 5%, the piezoelectric charge distribution under reverse pressure is deviated from when stress increases
Mirror surface is symmetrical, as shown in Fig. 4 (b), 4 (d), 5 (b) and 5 (d).Wherein, deviate biggish peak to be marked in figure with arrow.
Fig. 6 be when stress is applied only on ZnO the total piezoelectric charge in transistor contacts region with the diagram of stress variation.Its
In, Fig. 6 (a) is the total piezoelectric electro of Ag-Zn-O contact area of the hcp-Ag-ZnO-Ag transistor when stress is applied only on ZnO
Lotus with stress variation diagram；Fig. 6 (b) is the Zn-O-Ag of the hcp-Ag-ZnO-Ag transistor when stress is applied only on ZnO
The total piezoelectric charge of contact area with stress variation diagram；Fig. 6 (c) is the fcc-Ag-ZnO-Ag when stress is applied only on ZnO
The total piezoelectric charge of Ag-Zn-O contact area of transistor with stress variation diagram；Fig. 6 (d) is applied only on ZnO in stress
When fcc-Ag-ZnO-Ag transistor the total piezoelectric charge of Zn-O-Ag contact area with stress variation diagram.Wherein, Fig. 6 (a)
Ag-Zn-O contact area and Zn-O-Ag contact area with Fig. 6 (b) are the atomic scale model of transistor shown in Fig. 3 respectively
In left contact area and right contact area, for fcc-Ag-ZnO-Ag transistor described in Fig. 6 (c) and Fig. 6 (d), ability
Field technique personnel should understand that the fcc-Ag-ZnO-Ag transistor should also exist and Ag- as hcp-Ag-ZnO-Ag transistor-like
Zn-O (left side) contact area and Zn-O-Ag (right side) contact area.Wherein, abscissa indicates that stress intensity, ordinate indicate absolute
Electron charge.
It should be noted that the total charge dosage in other regions other than contact area hardly with external carbuncle
Variation, this illustrates that piezoelectric charge is all distributed in contact area, and distribution length is exactly the length of contact area.For two kinds of crystalline substances
For body pipe (i.e. hcp-Ag-ZnO-Ag transistor and fcc-Ag-ZnO-Ag transistor), the length in their left and right region is each other
It is close, aboutThe distributed areas assumed in this and existing classical piezoelectron theory researchIt is in
Same magnitude.From Fig. 6 it can also be seen that piezoelectric charge distribution it is very uneven, between Ag and Zn atom and O atom it is attached
Closely it can be found that biggish peak, this is different from the equally distributed hypothesis of piezoelectric charge made in existing research.Either a left side connects
It touches in region or right contact area, the size for increasing stretching/compressing stress can't substantially change the distribution shape of piezoelectric charge,
And it only will increase the size of peak value.
Left/right contact area in hcp- transistor and fcc- transistor is shown when stress is applied only on ZnO in Fig. 6
Middle total charge dosage with external carbuncle variation.Two kinds of transistors give identical trend, and total charge dosage with answering outside in contact area
Power shows apparent linear trends of change.For left contact area, compression stress makes positive charge in region increase and stretch and answer
Power increases the negative electrical charge in region, and pertinent trends can be found in Fig. 5 (a) and 5 (c).On the other hand, for right contact area, pressure
Stress under compression makes that negative electrical charge increases in region and tensile stress increases positive charge in region, and pertinent trends are given by Fig. 5 (b) and 5 (d)
Out, opposite with left region.Other than two contact areas, left and right Ag electrode and ZnO interior zone (not shown) are also calculated,
Total charge dosage in these regions hardly follows external carbuncle and is varied, this illustrates that all piezoelectric charges are all distributed in two contacts
In region.The conclusion is consistent with classical piezoelectron theory.
Accordingly, Fig. 7 to Fig. 9 is the diagram corresponding with fig. 4 to fig. 6 when stress is applied on entire transistor.
Figure 10 is the block diagram of piezoelectric charge compartment system at calculating piezoelectron device interfaces provided by the invention, is such as schemed
Shown in 10, which includes reception device and computing device.Wherein reception device, which is used to receive, constitutes piezoelectron device
Atomic species, atomic coordinates and the unit cell dimension of atom, computing device are used for：Respectively in piezoelectron device without straining and have
In the case where strain, boundary is calculated according to the atomic species, atomic coordinates and unit cell dimension for the atom for constituting piezoelectron device
The quantity of electric charge at face, wherein in strainless situation, which is and to have the case where strain without the strain quantity of electric charge
Under, the quantity of electric charge is to have the strain quantity of electric charge；And calculate interface without the strain quantity of electric charge and described have the strain quantity of electric charge
Difference is to obtain the piezoelectric charge distribution of the interface.
It should be noted that the tool provided by the invention for calculating piezoelectric charge compartment system at piezoelectron device interfaces
Body details and benefit are corresponding with piezoelectric charge location mode at calculating piezoelectron device interfaces provided by the invention, in this
It will not go into details.
It is described the prefered embodiments of the present invention in detail above in conjunction with attached drawing, still, the present invention is not limited to above-mentioned realities
The detail in mode is applied, within the scope of the technical concept of the present invention, a variety of letters can be carried out to technical solution of the present invention
Monotropic type, these simple variants all belong to the scope of protection of the present invention.
According to the above technology provided by the invention for calculating piezoelectric charge distribution at piezoelectron device interfaces, according to reality
Test available following experimental result：Smaller in stress, e.g., when ± 1%, the piezoelectric charge distribution under counter stress is in approximation
Mirror surface it is symmetrical, however, when such as reaching ± 5%, the piezoelectric charge distribution under counter stress deviates from mirror surface pair when stress increases
Claim.
The process provided by the invention for calculating piezoelectric charge distribution is easy, can be to piezoelectron using obtained result
The working performance for learning device carries out more accurate simulation, and the piezoelectric charge by calculating different piezoelectric materials is distributed, can be right
The transport property of piezoelectron device can be carried out simulation, is developed, is produced with finding out the best device of result, to obtain more
The device of optimization can save device research and development time and production cost in this way.
It is further to note that specific technical features described in the above specific embodiments, in not lance
In the case where shield, it can be combined in any appropriate way.In order to avoid unnecessary repetition, the present invention to it is various can
No further explanation will be given for the combination of energy.
In addition, various embodiments of the present invention can be combined randomly, as long as it is without prejudice to originally
The thought of invention, it should also be regarded as the disclosure of the present invention.
Claims (10)
1. a kind of method for calculating piezoelectric charge distribution at piezoelectron device interfaces, which is characterized in that including：
Receive atomic species, atomic coordinates and the unit cell dimension for constituting the atom of the piezoelectron device；
Respectively in the case where the piezoelectron device is without straining and having strain, according to the atomic species, atomic coordinates
The quantity of electric charge of the interface is calculated with unit cell dimension, wherein in strainless situation, the quantity of electric charge is without strain charge
Amount, and in the case where there is strain, the quantity of electric charge is to have the strain quantity of electric charge；And
Calculate the described of the interface has the difference for straining the quantity of electric charge to obtain the interface without the strain quantity of electric charge with described
Piezoelectric charge distribution.
2. the method according to claim 1, wherein the quantity of electric charge for calculating the interface includes：
The piezoelectron device is divided into multiple lattice points in the direction perpendicular to the piezoelectron device interfaces；And
The quantity of electric charge for calculating each lattice point obtains the quantity of electric charge of the interface according to the atomic coordinates.
3. according to the method described in claim 2, it is characterized in that, the quantity of electric charge for calculating each lattice point includes：
The face Average Static gesture of the piezoelectron device is obtained according to the atomic species, atomic coordinates and unit cell dimension；
The face average charge density of the piezoelectron device is obtained according to the face Average Static gesture；And
The quantity of electric charge of each lattice point is obtained according to the face average charge density.
4. according to the method described in claim 3, it is characterized in that, described according to the atomic species, atomic coordinates and structure cell
Size obtains the face Average Static gesture of the piezoelectron device using density functional theory DFT method or hartree-Fu Ke
Method or semiempirical close constraint method.
5. according to the method described in claim 3, it is characterized in that, obtaining the piezoelectron according to the face Average Static gesture
The face average charge density for learning device is calculated using Poisson's equation.
6. a kind of system for calculating piezoelectric charge distribution at piezoelectron device interfaces, which is characterized in that including：
Reception device is big for receiving the atomic species for constituting the atom of the piezoelectron device, atomic coordinates and structure cell
It is small；And
Computing device is used for：
Respectively in the case where the piezoelectron device is without straining and having strain, according to the atomic species, atomic coordinates
The quantity of electric charge of the interface is calculated with unit cell dimension, wherein in strainless situation, the quantity of electric charge is without strain charge
Amount, and in the case where there is strain, the quantity of electric charge is to have the strain quantity of electric charge；And
Calculate the described of the interface has the difference for straining the quantity of electric charge to obtain the interface without the strain quantity of electric charge with described
Piezoelectric charge distribution.
7. system according to claim 6, which is characterized in that the quantity of electric charge that the computing device calculates interface includes：
The piezoelectron device is divided into multiple lattice points in the direction perpendicular to the piezoelectron device interfaces；And
The quantity of electric charge for calculating each lattice point obtains the quantity of electric charge of the interface according to the atomic coordinates.
8. system according to claim 7, which is characterized in that the computing device calculates the quantity of electric charge packet of each lattice point
It includes：
The face Average Static gesture of the piezoelectron device is obtained according to the atomic species, atomic coordinates and unit cell dimension；
The face average charge density of the piezoelectron device is obtained according to the face Average Static gesture；And
The quantity of electric charge of each lattice point is obtained according to the face average charge density.
9. system according to claim 8, which is characterized in that the computing device uses density functional theory DFT method
Or hartree-fock method or semiempirical close constraint method are come according to the atomic species, atomic coordinates and unit cell dimension
Obtain the face Average Static gesture of the piezoelectron device.
10. system according to claim 9, which is characterized in that the computing device calculates basis using Poisson's equation
The face Average Static gesture obtains the face average charge density of the piezoelectron device.
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