CN114244178B - Heterojunction power generation equipment for semiconductor light-emitting component and computer construction method - Google Patents
Heterojunction power generation equipment for semiconductor light-emitting component and computer construction method Download PDFInfo
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Abstract
The invention belongs to the technical field of semiconductor light-emitting components, and relates to heterojunction power generation equipment for a semiconductor light-emitting component and a computer construction method, wherein the equipment comprises the following components: the device comprises a positive electrode, a phosphane two-dimensional material heterojunction substrate, a negative electrode, a strong electron acceptor device, a strong electron supply device and a resonator, wherein the positive electrode, the phosphane two-dimensional material heterojunction substrate and the negative electrode are sequentially connected into a loop, the strong electron acceptor device is arranged between the positive electrode and the phosphane two-dimensional material heterojunction substrate and comprises an F4TCNQ molecular layer, and the strong electron supply device is arranged between the negative electrode and the phosphane two-dimensional material heterojunction substrate and comprises a BV molecular layer; the phosphazene two-dimensional material heterojunction substrate comprises a two-dimensional phosphazene gamma-P layer close to one side of a BV molecular layer and a two-dimensional phosphazene delta-P layer which is formed on the surface of the two-dimensional phosphazene gamma-P layer and close to one side of an F4TCNQ molecular layer; when the resonator works, molecules are driven to vibrate between the electrode and the heterojunction substrate, charge transfer is generated, and a power supply current loop is formed. The power generation equipment has the characteristics of high efficiency, low consumption and environmental protection.
Description
Technical Field
The invention belongs to the technical field of nano power generation equipment, and particularly relates to heterojunction power generation equipment for a semiconductor light-emitting component and a computer construction method.
Background
Semiconductor light emitting components, such as LEDs, are widely used in daily electronic products such as instruments and meters, automobiles, communication devices, etc. due to their excellent low heat, uniform light emission, and long service life, and are an indispensable part of life. However, the cost of the existing LED lighting device is still higher than that of the energy-saving lamp, and how to further improve the output performance of the LED power generation device and reduce the loss becomes a primary task for people to develop the LED lighting device.
Disclosure of Invention
In order to further improve the output performance of the semiconductor light-emitting component power generation equipment and reduce the loss, the invention provides heterojunction power generation equipment and a computer construction method for the semiconductor light-emitting component, which have the characteristics of high efficiency, low consumption, environmental protection, adjustability and the like.
In order to achieve the purpose of the invention, the following technical scheme is adopted:
A heterojunction power generation device for a semiconductor light emitting assembly, comprising: the device comprises a positive electrode, a phosphane two-dimensional material heterojunction substrate (also called delta-P/gamma-P heterojunction material) and a negative electrode which are sequentially connected through an external circuit, a strong electron acceptor device arranged between the positive electrode and the phosphane two-dimensional material heterojunction substrate at intervals, a strong electron supply device arranged between the negative electrode and the phosphane two-dimensional material heterojunction substrate at intervals, a resonator connected with the strong electron acceptor device and the strong electron supply device, and a control device for controlling vibration of the resonator;
the strong electron supply device comprises a BV molecular (benzyl viologen) layer, the strong electron acceptor device comprises an F4TCNQ molecular (2, 3,5, 6-tetrafluoro-7, 7', 8' -tetracyanodimethyl-P-benzoquinone) layer, the phosphane two-dimensional material heterojunction substrate comprises a two-dimensional phosphane gamma-P layer close to one side of the BV molecular layer and a two-dimensional phosphane delta-P layer formed on the surface of the two-dimensional phosphane gamma-P layer and close to one side of the F4TCNQ molecular layer, through calculation, the adsorption energy and the transfer charge quantity of the BV molecules placed on the two-dimensional phosphane gamma-P layer are higher than those of the F4TCNQ molecules placed on one side of the two-dimensional phosphane delta-P layer, and the adsorption energy and the transfer charge quantity of the F4TCNQ molecules placed on one side of the two-dimensional phosphane gamma-P layer are higher than those of the two-dimensional phosphane gamma-P layer; when the resonator works, F4TCNQ molecules and BV molecules are driven to vibrate between the electrode and the heterojunction substrate, charge transfer is generated, and a current loop is formed.
Specifically, the resonator drives F4TCNQ molecules and BV molecules to vibrate between the electrode and the heterojunction substrate, the phosphane two-dimensional material heterojunction substrate adsorbs the F4TCNQ molecules and the BV molecules to form electrons and holes, positive charges can be automatically accumulated on the positive electrode when the strong electron acceptor device contacts the positive electrode, positive charges are collected by the positive electrode, negative charges can be automatically accumulated on the negative electrode when the strong electron supply device contacts the negative electrode, negative charges are collected by the negative electrode, and at the moment, the positive electrode, the negative electrode and the phosphane two-dimensional material heterojunction substrate form a current loop under the action of an external circuit, so that electric energy required by luminescence is transmitted to the semiconductor light-emitting component connected between the positive electrode and the negative electrode.
At present, 6 phosphane two-dimensional material heterojunction structures are obtained through experiments and calculation simulation: beta-P/alpha-P heterojunction, alpha-P/gamma-P heterojunction, beta-P/delta-P heterojunction, delta-P/gamma-P heterojunction and delta-P/beta-P heterojunction. The delta-P/gamma-P heterojunction has stable structural performance and is a semiconductor material with a direct band gap, and has high power generation efficiency, so that the delta-P/gamma-P heterojunction becomes the first choice of the six materials.
Further, the F4TCNQ molecule is a strong electron acceptor, has strong capability of obtaining electrons from a phosphazene two-dimensional material heterojunction substrate, and is a typical N-type molecule; BV molecules are strong electron donors, have strong capability of transmitting electrons to the heterojunction substrate of the phosphazene two-dimensional material, and are typical P-type molecules. The calculation shows that the combination of the cooperative F4TCNQ and BV molecules is the most efficient and optimal scheme for the power generation equipment of the semiconductor light-emitting component on the basis of the delta-P/gamma-P heterojunction substrate.
Further, the strong electron acceptor device comprises a two-dimensional substrate material with electron transport capability, and an F4TCNQ molecular layer is formed on the surface of the two-dimensional substrate material; the strong electron supply device comprises a two-dimensional substrate material with electron transmission capability, and a BV molecular layer is formed on the surface of the two-dimensional substrate material; the two-dimensional substrate material may be graphene or the like.
The computer construction method of the heterojunction power generation equipment for the semiconductor light-emitting component comprises the following steps:
(1) Constructing and optimizing two-dimensional phosphazene gamma-P and delta-P unit cell structures, performing supercell construction on the optimized gamma-P unit cell structure by adopting 4*5, and performing supercell construction on the delta-P unit cell structure by adopting 4*3 to respectively obtain a single-layer stable gamma-P and delta-P two-dimensional material;
the specific optimization method comprises the following steps: gamma-P lattice constant armchair edge The zigzag edge isDelta-P lattice constant armchair edgeThe zigzag edge isAre respectively provided withAnd performing structural optimization by adopting PBE+vdW functional, wherein the energy convergence accuracy is set to be 1 x10 -3 meV/atom, and the force convergence accuracy is set to beA grid of 11 x1 k points is used.
(2) Constructing a phosphazene two-dimensional material heterojunction substrate: strain treatment is applied to the single-layer stable gamma-P and delta-P two-dimensional material armchair edges and zigzag edges, and then gamma-P is longitudinally stacked on delta-P for structural optimization, so that a stable phosphane two-dimensional material heterojunction substrate is obtained;
The specific strain treatment method comprises the following steps: the gamma-P armchair edge strain variable is treated to be 0.88% of compression, and the zigzag edge strain variable is treated to be 0.55% of extension; the delta-P armchair edge strain variable is treated to be 0.85% of tensile, and the zigzag edge strain variable is treated to be 0.57% of compressive, so that the armchair edge of two-dimensional materials is And zigzag edge as
(3) Constructing F4TCNQ molecules and BV molecules with stable structures;
The specific construction method comprises the following steps: the structure of F4TCNQ and BV molecules is constructed in MS (Materials Studio) software, the functional of PBE+vdW is adopted for structural optimization, the energy convergence accuracy is set to 1 x 10 -3 meV/atom, and the force convergence accuracy is set to Adopting a 9 x 1 k-point grid, so as to obtain more accurate and stable F4TCNQ and BV molecules;
(4) And (3) placing F4TCNQ and BV molecules constructed in the step (3) on the top position, the bridge position and the vacancy of the delta-P/gamma-P heterojunction material constructed in the step (2), respectively calculating the adsorption energy of the adsorption system, and finally determining the most stable adsorption position and the adsorption energy of the adsorption system.
Specifically, the adsorption energy calculation method adopts PBE+vdW functional, the energy convergence accuracy is set to 1 x 10 -3 meV/atom, and the force convergence accuracy is set toA grid of 3 x1 k points is used.
(5) And respectively calculating the Bader charge transfer amount and the energy band structure of the F4TCNQ at the most stable adsorption position of the phosphane two-dimensional material heterojunction substrate delta-P layer and the BV at the most stable adsorption position of the phosphane two-dimensional material heterojunction substrate gamma-P layer, drawing a matching diagram of the relation between the output voltage and the output current and the molecular pair number, and determining the required molecular number. Compared with the prior art, the invention has the following beneficial effects: the F4TCNQ molecules have strong capability of obtaining electrons from the heterojunction substrate of the phosphorus-thin two-dimensional material, so that the substrate forms holes; the BV molecules have strong capability of transmitting electrons to the heterojunction substrate of the phosphorus-thin two-dimensional material and can inject the electrons into the substrate material, but the substrate material designed by the invention is the heterojunction material with a direct band gap, the electrons and the holes are compounded once meeting in the substrate material, and phonons are not needed to accept or provide momentum, so that the heterojunction substrate material has higher carrier mobility and can reduce power consumption.
The invention has high efficiency, can regulate and control the low energy consumption and is used for generating equipment, the F4TCNQ molecule and BV molecule are adsorbed on the substrate to generate larger adsorption energy, and compared with heterojunction materials formed by other phosphorus thin materials, the selected delta-P/gamma-P phosphorus alkene two-dimensional material heterojunction substrate has direct band gap characteristics and higher stable structure. The molecules are weakly physically adsorbed with the substrate, and the molecules can not damage the substrate and the molecules due to repeated vibration in the operation process of the resonator, so that the resonator has the characteristic of extremely stable operability. Meanwhile, F4TCNQ molecules are taken as a strong electron acceptor, 0.76|e| can be obtained from a delta-P/gamma-P phosphane two-dimensional material heterojunction substrate, BV molecules are strong electron donors, 0.64|e| can be transmitted to the delta-P/gamma-P phosphane two-dimensional material heterojunction substrate, the utilization rate of charge transfer quantity is up to 84.21%, the efficiency of researching black phosphorus is 80.33% higher than that of the prior art, meanwhile, the recombination rate of electrons and holes of the delta-P/gamma-P phosphane two-dimensional material heterojunction substrate is larger than that of the prior gamma-P two-dimensional material substrate, the mobility is greatly increased, the power generation efficiency and the electric conduction capacity of heterojunction power generation equipment for a semiconductor light-emitting component are improved, and the high-efficiency advocacy concept is met; meanwhile, the quantity of the organic molecules directly determines the adsorption energy, so that the converted electric energy is determined, and the output power of the power generation equipment can be effectively regulated and controlled by controlling the quantity of the organic molecules; more importantly, the organic adsorption molecules selected by the invention can be repeatedly used, and the method accords with the advocacy of green environment protection and low consumption.
Drawings
FIG. 1 is a schematic diagram of an efficient, controllable, low energy consumption LED power plant of the present invention;
FIG. 2 is an adsorption side view of F4TCNQ molecules of the LED power plant of the present invention at a heterojunction delta-P/gamma-P;
FIG. 3 is an adsorption side view of BV molecules of the LED power plant of the present invention at a heterojunction delta-P/gamma-P;
FIG. 4 is a Bader charge transfer diagram of the F4TCNQ molecule of the LED power plant of the invention across a heterojunction delta-P/gamma-P;
FIG. 5 is a Bader charge transfer diagram of BV molecules of the LED power generation device of the present invention over heterojunction delta-P/gamma-P;
FIG. 6 is a band structure diagram of the LED power plant substrate material delta-P/gamma-P heterojunction of the present invention;
Fig. 7 is a graph of output power versus number of molecules for an LED power plant of the present invention.
1. A strong electron supply device, 2, a phosphazene two-dimensional material heterojunction substrate and 3, a strong electron acceptor device.
Detailed Description
The present invention is not limited to the following embodiments, and those skilled in the art can implement the present invention in various other embodiments according to the present invention, or simply change or modify the design structure and thought of the present invention, which fall within the protection scope of the present invention. It should be noted that, without conflict, the embodiments of the present invention and features of the embodiments may be combined with each other.
The invention is further described in detail below in connection with the examples:
Referring to fig. 1 to 6, arrows on an external circuit in fig. 1 indicate current directions, and a heterojunction power generation device for a semiconductor light emitting assembly (for example, an LED lamp) provided in this embodiment includes: the device comprises a positive electrode, a phosphane two-dimensional material heterojunction substrate (also called delta-P/gamma-P heterojunction material) and a negative electrode which are sequentially connected through an external circuit, a strong electron acceptor device arranged between the positive electrode and the phosphane two-dimensional material heterojunction substrate, a strong electron supply device arranged between the negative electrode and the phosphane two-dimensional material heterojunction substrate, a resonator connected with the strong electron acceptor device and the strong electron supply device, and a control device for controlling vibration of the resonator.
The strong electron supply device comprises a BV molecular (benzyl viologen) layer, the strong electron acceptor device comprises an F4TCNQ molecular (2, 3,5, 6-tetrafluoro-7, 7', 8' -tetracyanodimethyl-P-benzoquinone) layer, the phosphane two-dimensional material heterojunction substrate comprises a two-dimensional phosphane gamma-P layer close to one side of the BV molecular layer and a two-dimensional phosphane delta-P layer formed on the surface of the two-dimensional phosphane gamma-P layer and close to one side of the F4TCNQ molecular layer, through calculation, the adsorption energy and the transfer charge quantity of the BV molecules placed on the two-dimensional phosphane gamma-P layer are higher than those of the F4TCNQ molecules placed on one side of the two-dimensional phosphane delta-P layer, and the adsorption energy and the transfer charge quantity of the F4TCNQ molecules placed on one side of the two-dimensional phosphane gamma-P layer are higher than those of the two-dimensional phosphane gamma-P layer; when the resonator works, F4TCNQ molecules and BV molecules are driven to vibrate between the electrode and the heterojunction substrate, charge transfer is generated, and a current loop is formed.
In particular, the base material is preferably a delta-P/gamma-P heterojunction material. At present, 6 phosphane two-dimensional material heterojunction structures are obtained through experiments and calculation simulation: beta-P/alpha-P heterojunction, alpha-P/gamma-P heterojunction, beta-P/delta-P heterojunction, delta-P/gamma-P heterojunction and delta-P/beta-P heterojunction. The delta-P/gamma-P heterojunction has stable structural performance and is a semiconductor material with a direct band gap, and has high power generation efficiency, so that the delta-P/gamma-P heterojunction becomes the first choice of the six materials.
Specifically, the F4TCNQ molecule is a strong electron acceptor, has strong capability of obtaining electrons from a substrate, and is a typical N-type molecule; BV molecules are strong electron donors, and are typically P-type molecules with a high ability to transport electrons to the substrate. The combination of F4TCNQ and BV molecules is found to be the most efficient preferred scheme for the LED power generation equipment on the basis of the delta-P/gamma-P heterojunction substrate through calculation.
The resonator drives F4TCNQ molecules and BV molecules to vibrate between the electrode and the heterojunction substrate, the phosphane two-dimensional material heterojunction substrate adsorbs the F4TCNQ molecules and the BV molecules to form electrons and holes, positive charges can be automatically accumulated on the positive electrode when the strong electron acceptor device contacts the positive electrode, positive charges are collected by the positive electrode, negative charges can be automatically accumulated on the negative electrode when the strong electron supply device contacts the negative electrode, negative charges are collected by the negative electrode, and at the moment, the positive electrode, the negative electrode and the phosphane two-dimensional material heterojunction substrate form a current loop under the action of an external circuit, so that electric energy required by light emission is transmitted by an LED connected between the positive electrode and the negative electrode. To further demonstrate the technical advantages of the present application, a method for heterojunction power generation equipment for an LED lamp was constructed by a computer, but this does not mean that the heterojunction power generation equipment for an LED lamp of the present application cannot be manufactured, for example, delta-P/gamma-P heterojunction substrates can be obtained by interface alloy, epitaxial growth, vacuum deposition, etc. techniques commonly used in the art, and vacuum deposition can be performed to manufacture clean impurity-free surfaces. F4TCNQ molecule and BV molecule can be obtained by direct purchase (F4 TCNQ organic molecule can be obtained by Gilin Alided photoelectric material Co., ltd., CAS:29261-33-4; BV organic molecule can be obtained by Hubei North Techno Co., ltd., CAS: 13096-46-3). The method comprises the following steps:
(1) Two-dimensional phosphazene gamma-P and delta-P single cell structures are constructed. gamma-P lattice constant armchair edge The zigzag edge isDelta-P lattice constant armchair edgeThe zigzag edge isAre respectively provided withAnd performing structural optimization by adopting PBE+vdW functional, wherein the energy convergence accuracy is set to be 1 x10 -3 meV/atom, and the force convergence accuracy is set to beA grid of 11 x 1 k points is used. Performing supercell construction on the optimized gamma-P unit cell structure by 4*5, and performing supercell construction on the delta-P unit cell structure by 4*3 to respectively obtain a single-layer stable gamma-P and delta-P two-dimensional material;
(2) Constructing delta-P/gamma-P heterojunction materials. Strain treatment is applied to the arm chair edge and the zigzag edge of the supercell gamma-P and delta-P two-dimensional materials. The gamma-P armchair edge strain variable is treated to be 0.88% of compression, and the zigzag edge strain variable is treated to be 0.55% of extension; the delta-P armchair edge strain variable is treated to be tensile 0.85% and the zigzag edge strain variable is treated to be compressive 0.57%. So that the armchair edge made of two-dimensional materials is And zigzag edge asLongitudinally stacking gamma-P on delta-P to perform structural optimization to obtain a stable delta-P/gamma-P heterojunction material;
(3) F4TCNQ molecules and BV molecules were constructed. The structure of F4TCNQ and BV molecules is constructed in MS (Materials Studio) software, the functional of PBE+vdW is adopted for structural optimization, the energy convergence accuracy is set to 1 x 10 -3 meV/atom, and the force convergence accuracy is set to Adopting a 9 x 1 k-point grid, so as to obtain F4TCNQ and BV molecules with higher accuracy;
(4) Then the optimized F4TCNQ and BV molecules are correspondingly arranged at the top position, the bridge position and the vacancy of the delta-P layer side and the gamma-P layer side of the optimized delta-P/gamma-P heterojunction material, the PBE+vdW functional is still adopted, the energy convergence precision is set to 1X 10 -3 meV/atom, and the force convergence precision is set to And (3) respectively calculating the adsorption energy of the adsorption system by adopting a k-point grid of 3-1, and finally determining the most stable adsorption position and the adsorption energy of the adsorption system. (in practice, when the molecules are close to the surface of the substrate, the molecules are automatically adsorbed at corresponding positions based on the principle that the lower the energy is, the more stable the molecules are).
(4) And calculating the Bader charge transfer amount and the energy band structure of the most stable adsorption position of F4TCNQ on the delta-P/gamma-P heterojunction delta-P layer side and the most stable adsorption position of BV on the delta-P/gamma-P heterojunction gamma-P layer side respectively, and drawing a matching diagram of the relation between the output voltage and the output current and the molecular pair number (see figure 7).
The foregoing is only a preferred embodiment of the present invention, but the scope of the present invention is not limited thereto, and any person skilled in the art, who is within the scope of the present invention, should make equivalent substitutions or modifications according to the technical scheme and the concept of the present invention, and should be covered by the scope of the present invention.
Claims (7)
1. A heterojunction power generation device for a semiconductor light emitting assembly, characterized in that: comprising the following steps: the heterojunction power generation equipment comprises a positive electrode, a phosphazene two-dimensional material heterojunction substrate and a negative electrode, wherein the positive electrode, the phosphazene two-dimensional material heterojunction substrate and the negative electrode are sequentially connected into a loop through an external circuit, the heterojunction power generation equipment further comprises a strong electron acceptor device arranged between the positive electrode and the phosphazene two-dimensional material heterojunction substrate, a strong electron supply device arranged between the negative electrode and the phosphazene two-dimensional material heterojunction substrate at intervals, a resonator connected with the strong electron acceptor device and the strong electron supply device, and a control device for controlling vibration of the resonator;
the phosphane two-dimensional material heterojunction substrate consists of a two-dimensional phosphane gamma-P layer and a two-dimensional phosphane delta-P layer, wherein gamma-P is longitudinally stacked on the delta-P layer; the strong electron supply device comprises a BV molecular layer, the strong electron acceptor device comprises an F4TCNQ molecular layer, the BV molecular layer is adsorbed on the two-dimensional phosphazene gamma-P layer, and the F4TCNQ molecular layer is adsorbed on the two-dimensional phosphazene delta-P layer; when the resonator works, F4TCNQ molecules and BV molecules are driven to vibrate between the electrode and the heterojunction substrate, charge transfer is generated, and a power supply current loop is formed.
2. The heterojunction power generation device for a semiconductor light emitting assembly as claimed in claim 1, wherein: the strong electron acceptor device comprises a two-dimensional substrate material with electron transmission capability, wherein an F4TCNQ molecular layer is formed on the surface of the two-dimensional substrate material, and positive charges automatically accumulate on the positive electrode when the strong electron acceptor device contacts the positive electrode; the strong electron supply device comprises a two-dimensional substrate material with electron transmission capability, a BV molecular layer is formed on the surface of the two-dimensional substrate material, and negative charges automatically accumulate on the negative electrode when the strong electron supply device contacts the negative electrode.
3. The computer architecture method for a heterojunction power generation device for a semiconductor light emitting assembly as claimed in claim 1, wherein: the method comprises the following steps:
(1) Constructing and optimizing two-dimensional phosphazene gamma-P and delta-P unit cell structures, performing supercell construction on the optimized gamma-P unit cell structure by adopting 4*5, and performing supercell construction on the delta-P unit cell structure by adopting 4*3 to respectively obtain a single-layer stable gamma-P and delta-P two-dimensional material;
(2) Constructing delta-P/gamma-P heterojunction materials: strain treatment is applied to the single-layer stable gamma-P and delta-P two-dimensional material armchair edges and zigzag edges, and then gamma-P is longitudinally stacked on delta-P for structural optimization, so that a stable phosphane two-dimensional material heterojunction substrate is obtained;
(3) Constructing F4TCNQ molecules and BV molecules with stable structures;
(4) Placing F4TCNQ and BV molecules constructed in the step (3) on the top position, the bridge position and the vacancy of the phosphane two-dimensional material heterojunction substrate constructed in the step (2), respectively calculating the adsorption energy of the adsorption system, and finally determining the most stable adsorption position and the adsorption energy of the adsorption system;
(5) And respectively calculating the Bader charge transfer amount and the energy band structure of the F4TCNQ at the most stable adsorption position of the delta-P layer side of the phosphane two-dimensional material heterojunction substrate and the most stable adsorption position of the gamma-P layer side of the BV phosphane two-dimensional material heterojunction substrate, drawing a matching diagram of the relation between the output voltage and the output current and the molecular pair number, and determining the required molecular number.
4. A computer construction method for a heterojunction power generation device for a semiconductor light emitting element as claimed in claim 3, wherein: the specific optimization method in the step (1) is as follows: the gamma-P lattice constant armchair edge is 3.28A, and the zigzag edge is 5.43A; delta-P lattice constant armchair edge is 5.42A, zigzag edge is 5.53A, vacuum layers of 20A are respectively arranged and PBE+vdW functional is adopted for structural optimization, wherein energy convergence accuracy is set to be 1 x 10 -3 meV/atom, force convergence accuracy is set to be 10 -5 eV/atom, and a k-point grid of 11 x 1 is adopted.
5. A computer construction method of a heterojunction power generation device of a semiconductor light emitting element as claimed in claim 3, wherein: the specific strain treatment method in the step (2) comprises the following steps: the gamma-P armchair edge strain variable is treated to be 0.88% of compression, and the zigzag edge strain variable is treated to be 0.55% of extension; the delta-P armchair edge strain variable is treated to be tensile 0.85% and the zigzag edge strain variable is treated to be compressive 0.57% so that both two-dimensional materials armchair edge is 16.45 a and zigzag edge is 16.34 a.
6. A computer construction method for a heterojunction power generation device for a semiconductor light emitting element as claimed in claim 3, wherein: the specific construction method in the step (3) is as follows: the structure of F4TCNQ and BV molecules is built in MS (Materials Studio) software, the functional of PBE+vdW is adopted for structural optimization, the energy convergence accuracy is set to be 1 x 10 -3 meV/atom, the force convergence accuracy is set to be 10 -5 eV/A, and a k-point grid of 9 x 1 is adopted, so that F4TCNQ and BV molecules with higher accuracy and stable structure are obtained.
7. A computer construction method for a heterojunction power generation device for a semiconductor light emitting element as claimed in claim 3, wherein: the adsorption energy calculation method in the step (4) adopts a PBE+vdW functional, the energy convergence accuracy is set to be 1 x 10 -3 meV/atom, the force convergence accuracy is set to be 10 -5 eV/A, and a 3 x1 k point grid is adopted.
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