CN108383164A - One kind regulating and controlling method based on the asymmetric double-deck molybdenum disulfide energy gap of lattice structure - Google Patents
One kind regulating and controlling method based on the asymmetric double-deck molybdenum disulfide energy gap of lattice structure Download PDFInfo
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- CN108383164A CN108383164A CN201810188987.2A CN201810188987A CN108383164A CN 108383164 A CN108383164 A CN 108383164A CN 201810188987 A CN201810188987 A CN 201810188987A CN 108383164 A CN108383164 A CN 108383164A
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- molybdenum disulfide
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- CWQXQMHSOZUFJS-UHFFFAOYSA-N molybdenum disulfide Chemical compound S=[Mo]=S CWQXQMHSOZUFJS-UHFFFAOYSA-N 0.000 title claims abstract description 37
- 229910052982 molybdenum disulfide Inorganic materials 0.000 title claims abstract description 37
- 238000000034 method Methods 0.000 title claims abstract description 15
- 230000001276 controlling effect Effects 0.000 title claims abstract 5
- 230000001105 regulatory effect Effects 0.000 title claims abstract 5
- 238000005381 potential energy Methods 0.000 claims description 3
- 230000005428 wave function Effects 0.000 claims description 3
- 238000004519 manufacturing process Methods 0.000 abstract description 4
- 239000010410 layer Substances 0.000 description 17
- OKTJSMMVPCPJKN-UHFFFAOYSA-N Carbon Chemical compound [C] OKTJSMMVPCPJKN-UHFFFAOYSA-N 0.000 description 7
- 229910021389 graphene Inorganic materials 0.000 description 7
- 238000010586 diagram Methods 0.000 description 3
- 239000013078 crystal Substances 0.000 description 2
- 238000003775 Density Functional Theory Methods 0.000 description 1
- 238000004458 analytical method Methods 0.000 description 1
- 238000004364 calculation method Methods 0.000 description 1
- 239000002131 composite material Substances 0.000 description 1
- 150000001875 compounds Chemical class 0.000 description 1
- 230000007547 defect Effects 0.000 description 1
- 238000009826 distribution Methods 0.000 description 1
- 238000004146 energy storage Methods 0.000 description 1
- 238000005516 engineering process Methods 0.000 description 1
- 239000000463 material Substances 0.000 description 1
- 239000008204 material by function Substances 0.000 description 1
- 239000004065 semiconductor Substances 0.000 description 1
- 239000002356 single layer Substances 0.000 description 1
Classifications
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- C—CHEMISTRY; METALLURGY
- C01—INORGANIC CHEMISTRY
- C01G—COMPOUNDS CONTAINING METALS NOT COVERED BY SUBCLASSES C01D OR C01F
- C01G39/00—Compounds of molybdenum
- C01G39/06—Sulfides
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- Chemical & Material Sciences (AREA)
- Organic Chemistry (AREA)
- Inorganic Chemistry (AREA)
- Measurement Of Radiation (AREA)
Abstract
It is specifically a kind of that method is regulated and controled based on the asymmetric double-deck molybdenum disulfide energy gap of lattice structure the present invention relates to the double-deck molybdenum disulfide energy gap control technique, it is mainly used for molybdenum disulfide electronic device manufacturing field.The present invention utilizes the asymmetry of lattice structure, and the asymmetry that certain angle is generated by rotary double-layer molybdenum disulfide realizes quick, the accuracy controlling of energy gap, to realize that the manufacture of specific function device is laid a good foundation.The present invention is lossless regulation and control method, will not destroy and adulterate molybdenum disulfide, the accuracy controlling of molybdenum disulfide energy gap is only realized by being physically rotated.
Description
Technical Field
The invention relates to a two-dimensional layered molybdenum disulfide energy gap regulation and control technology, in particular to a double-layered molybdenum disulfide energy gap regulation and control method based on lattice structure asymmetry, which is mainly used in the manufacturing field of molybdenum disulfide electronic devices.
Background
Since the discovery of graphene, a round of research of two-dimensional functional materials has been initiated internationally. With the intensive research on graphene, many kinds of graphene-like two-dimensional materials are successively discovered. The two-dimensional layered molybdenum disulfide is a novel two-dimensional layered compound, is composed of a single layer or few layers of molybdenum disulfide, and has a structure and performance similar to those of graphene. Like graphene, molybdenum disulfide has excellent electrical, physical and mechanical properties, and is widely applied to the fields of FETs, photoelectric devices, energy storage, composite materials and the like. Intrinsic graphene has no energy gap, which greatly limits its application in electronic devices. The intrinsic molybdenum disulfide is a semiconductor, so that the intrinsic molybdenum disulfide has a development prospect in the field of electronic devices compared with graphene.
Although the molybdenum disulfide itself has an energy gap to turn on and off the FET, how to precisely control the size of the energy gap to meet the requirements of the actual functional device needs to be further studied.
Disclosure of Invention
Aiming at the defects in the prior art, the invention aims to provide a double-layer molybdenum disulfide energy gap nondestructive regulation and control method, which realizes the rapid and accurate regulation and control of the energy gap by rotationally utilizing the asymmetry of double-layer molybdenum disulfide crystal lattices and lays a foundation for realizing the manufacture of a device with a specific function.
The technical scheme adopted by the invention for realizing the purpose is as follows: a double-layer molybdenum disulfide energy gap regulation and control method based on lattice structure asymmetry comprises the following steps:
fixing one layer of the double-layer molybdenum disulfide, and rotating the other layer by a certain angle theta;
calculating a wave function at a rotation angle theta according to the KS equation
Calculating the electron density n under the angle theta according to the wave functionθ(r)；
According to electron density nθ(r) calculating energy band structures under different rotation angles theta by using the energy functional;
and calculating the size of the energy gap according to the energy band structures of different rotation angles.
The rotation angle is more than or equal to 0 degree and less than or equal to 60 degrees (the molybdenum disulfide is a crystal lattice structure taking 60 degrees as a period).
The KS equation is:
wherein, Veff(r) is the effective potential, which can be defined as Veff(r)＝Vext(r)+VH(r)+VXC(r) wherein are respectively an external potential, a Hartree potential and a exchange-related potential.
The electron density nθ(r) is:
wherein,as a function of the wave.
The energy functional is as follows:
wherein T (n) is kinetic energy, n (r) is electron density, EXC[n]Is exchange energy, VXC(r) is external potential energy.
The invention has the following characteristics:
1. the invention utilizes the asymmetry of the lattice structure, generates asymmetry at a certain angle by rotating the double-layer molybdenum disulfide, calculates the size of an energy gap at different rotation angles theta by using a density functional theory, finds that the energy gap of the double-layer molybdenum disulfide is reduced along with the increase of theta, and can realize the regulation and control of the energy gap;
2. the method can realize accurate ground energy gap size regulation and control on the double-layer molybdenum disulfide by using a physical rotation mode, and the method is nondestructive regulation and control and cannot damage and dope the molybdenum disulfide.
Drawings
FIG. 1 is a diagram of a two-layer molybdenum disulfide model; wherein, FIG. 1(a) is an image of double-layer molybdenum disulfide at different rotation angles; FIG. 1(b) is a graph of the height analysis of graphene at the white line indication;
FIG. 2 is a diagram showing the structure of energy bands at different rotation angles θ;
FIG. 3 is a diagram of the rotation angle and the energy gap distribution.
Detailed Description
The invention specifically comprises the following steps:
1) establishing a double-layer molybdenum disulfide calculation model according to the graph 1, fixing one layer of the double-layer molybdenum disulfide, and rotating the other layer by a certain angle theta;
2) calculating a wave function at the rotation angle theta according to the KS equationThe KS equation is as follows:
wherein, Veff(r) is the effective potential, which can be defined as Veff(r)＝Vext(r)+VH(r)+VXC(r) wherein are respectively an external potential, a Hartree potential and a exchange-related potential.
3) And calculating the electron density n under the angle theta according to the wave functionθ(r), electron density nθ(r) is:
wherein,as a function of the wave.
4) According to electron density nθ(r) and the energy functional, calculating the energy band structure at different rotation angles theta, as shown in FIG. 2. The energy functional is as follows:
wherein T (n) is kinetic energy, n (r) is electron density, EXC[n]Is exchange energy, VXC(r) is external potential energy.
5) And calculating the size of the energy gap according to the energy band structures of different rotation angles, as shown in fig. 3.
Claims (5)
1. A double-layer molybdenum disulfide energy gap regulation method is characterized by comprising the following steps:
fixing one layer of the double-layer molybdenum disulfide, and rotating the other layer by a certain angle theta;
calculating a wave function at a rotation angle theta according to the KS equation
Calculating the electron density n under the angle theta according to the wave functionθ(r)；
According to electron density nθ(r) calculating energy band structures under different rotation angles theta by using the energy functional;
and calculating the size of the energy gap according to the energy band structures of different rotation angles.
2. The double-layer molybdenum disulfide energy gap regulation method based on lattice structure asymmetry according to claim 1, wherein the rotation angle is 0 ° < θ < 60 ° (molybdenum disulfide is a lattice structure with 60 ° as a period).
3. The method for regulating the energy gap of the double-layer molybdenum disulfide based on the asymmetry of the lattice structure as claimed in claim 1, wherein said KS equation is:
wherein, Veff(r) is the effective potential, which can be defined as Veff(r)＝Vext(r)+VH(r)+VXC(r) wherein are respectively an external potential, a Hartree potential and a exchange-related potential.
4. The method for regulating and controlling the energy gap of the double-layer molybdenum disulfide based on the asymmetry of the lattice structure as claimed in claim 1, wherein the electron density n isθ(r) is:
wherein,as a function of the wave.
5. The method for regulating and controlling the energy gap of the double-layer molybdenum disulfide based on the asymmetry of the lattice structure according to claim 1, wherein the energy functional is as follows:
wherein T (n) is kinetic energy, n (r) is electron density, EXC[n]Is exchange energy, VXC(r) is external potential energy.
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| Application Number | Priority Date | Filing Date | Title |
|---|---|---|---|
| CN201810188987.2A CN108383164A (en) | 2018-03-08 | 2018-03-08 | One kind regulating and controlling method based on the asymmetric double-deck molybdenum disulfide energy gap of lattice structure |
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| CN201810188987.2A CN108383164A (en) | 2018-03-08 | 2018-03-08 | One kind regulating and controlling method based on the asymmetric double-deck molybdenum disulfide energy gap of lattice structure |
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Cited By (2)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| CN110070920A (en) * | 2019-04-17 | 2019-07-30 | 南京邮电大学 | A kind of semiconductor devices emulation mode of the structure of molybdenum disulfide containing single layer |
| CN115568261A (en) * | 2022-12-02 | 2023-01-03 | 中国科学技术大学 | Method for opening band gap of double-layer graphene and prepared double-layer graphene device |
Citations (1)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| CN110828652A (en) * | 2019-10-18 | 2020-02-21 | 浙江大学 | Molybdenum disulfide/graphene heterojunction device |
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2018
- 2018-03-08 CN CN201810188987.2A patent/CN108383164A/en active Pending
Patent Citations (1)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| CN110828652A (en) * | 2019-10-18 | 2020-02-21 | 浙江大学 | Molybdenum disulfide/graphene heterojunction device |
Non-Patent Citations (1)
| Title |
|---|
| STEPHEN CARR: "Twistronics: Manipulating the electronic properties of two-dimensional layered structures through their twist angle" * |
Cited By (2)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| CN110070920A (en) * | 2019-04-17 | 2019-07-30 | 南京邮电大学 | A kind of semiconductor devices emulation mode of the structure of molybdenum disulfide containing single layer |
| CN115568261A (en) * | 2022-12-02 | 2023-01-03 | 中国科学技术大学 | Method for opening band gap of double-layer graphene and prepared double-layer graphene device |
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Application publication date: 20180810 |