CN110164509A - The analog simulation method of graphene doped structure - Google Patents
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Abstract
The invention discloses a kind of analog simulation method of graphene doped structure, include the following steps: the atomic structure model for establishing intrinsic graphene；Intrinsic graphene is doped；Graphene-structured after doping is optimized；Analog simulation calculating is carried out to the structure of intrinsic graphene and doped graphene, energy band, the density of states, charge density using density functional theory combination plane wave pseudopotential.The present invention, which is realized, carries out analog simulation calculating to structure, energy band, the density of states, the charge density of the graphene after intrinsic graphene and doping Pt/Pd atom；The band gap that can open graphene to intrinsic graphene doping Pt/Pd atom is disclosed, its electric conductivity is enhanced；By increasing the content of foreign atom Pt, doped structure band gap can be made to become larger, energy band curve becomes more crypto set, and degree of charge transfer increases.
Description
Technical field
The present invention relates to a kind of analog simulation methods, more particularly to a kind of analog simulation side of graphene doped structure
Method.
Background technique
With the development of science and technology, earth-shaking variation has occurred in society, the type and application field of gas are all continuing
It expands to property, wherein many gases are all inflammable, explosive, toxic, pernicious gases, thus causes people in life and workplace
It can be often in contact with harmful gases be arrived, then effectively monitoring and controlling these gases just becomes particularly important.Gas sensor
It is widely used in detecting the toxic and harmful gas in the presence of industrial construction and public place, has ensured that human being's production is raw
Safety living.Wherein graphene gas sensor became because of the advantages that its equipment cost is low, element manufacturing is simple, sensitivity is higher
The emphasis of scientific research personnel's research.
Intrinsic graphene is a kind of Two-dimensional Carbon atom material, it has very outstanding electric conductivity.Wherein, the C- of graphene
C key bond distance 0.142nm, single layer atom theoretically with a thickness of 0.34nm.Since its chemical stability is very high, surface area compared with
Greatly and inert condition is presented, therefore the effect between other substances is very faint, can preferably keep the excellent properties of itself.
At fermi level, the conduction band bottom of intrinsic graphene and top of valence band intersection, and near K point, band gap zero, in half gold
Category state.
It is a large amount of studies have shown that due to the carbon atom in graphene chemical inertness so that intrinsic graphene is to gas point
The absorption of son is weaker, the requirement of people is not achieved, especially not strong enough to the absorption of some reducibility gas, this is just unfavorable for
Detection of the graphene to gas molecule.
Summary of the invention
Goal of the invention: for deficiency of the graphene in the prior art in gas molecule detection, the purpose of the present invention is mention
For a kind of analog simulation method of graphene doped structure, simulation calculating can be carried out to the graphene-structured after doping, obtained
Its structure, electric parameters obtain High-performance graphene gas sensor with directive significance by doping to actual production.
Technical solution: a kind of analog simulation method for graphene doped structure that the present invention improves includes the following steps,
(1) atomic structure model of intrinsic graphene is established；
(2) intrinsic graphene is doped；
(3) graphene-structured after doping is optimized；By calculating, reduce as parameter is artificially set and caused by
Error；
(4) using density functional theory combination plane wave pseudopotential to the structure of intrinsic graphene and doped graphene,
The case where energy band, the density of states, charge density, carries out analog simulation calculating.
In the step (1), atomic structure model of the graphene structure cell of selection 3 × 3 × 1 as intrinsic graphene.
The step (1) is specially to choose the graphene primitive unit cell that lattice constant is 0.246nm, is broadened into 3 × 3 × 1
Graphene surpass born of the same parents, it is super intracellular to share 18 carbon atoms.
In order to avoid graphene interlayer interference, the graphene surpasses vacuum layer thickness on the carbon atom direction of born of the same parents' structure and takes
In the step (2), platinum or palladium are adulterated to intrinsic graphene.Since platinum and palladium are typical electrode materials, they
It is most effective catalyst in oxygen reduction reaction (ORR).
Preferably, the mode that the atom of the doping is doped is directly to replace carbon atom with foreign atom.This side
The energy for the doped graphene structure that the doping of formula obtains is minimum, therefore by replacing C atom to introduce foreign atom.
The analog simulation method is specifically, the exchange correlation between electronics can be by under generalized gradient approximation method
The amendment of PBE function；In simulation process, electron wave function is unfolded by plane wave base group, and plane wave truncation can Ecut=500eV；Cloth
The area Li Yuan integrates K point value 3 × 3 × 1；It is used when carrying out structure optimization to crystal structure and is based on Geometry
Optimization density hybrid plan, the convergence of interaction between atoms are set as 0.3eV/nm, when optimizing structure
Energy convergence precision is set as 2 × 10-5eV/atom；From be in harmony calculate convergence precision be set as 2 × 10-5eV/atom。
The invention also includes the band structures to intrinsic graphene and doped graphene, density of states figure, charge density distribution
Figure is compared analysis, obtain graphene-structured electrology characteristic it is optimal when foreign atom type, quantity.
Inventive principle: former to intrinsic graphene and doping Pt/Pd based on density functional theory combination plane wave pseudopotential
The case where structure of graphene after son, energy band, the density of states, charge density, carries out analog simulation calculating, has studied graphene and mixes
The relationship of hetero atom type, quantity and electric property.
The C-C key bond distance 0.142nm of graphene, single layer atom theoretically with a thickness of 0.34nm.Intrinsic graphene
Band gap is zero, and conduction band bottom and top of valence band intersect near K point.At fermi level, intrinsic graphene total state density approximation is presented
0eV.The graphene primitive unit cell that lattice constant is 0.246nm is chosen, the graphene for being broadened into 3 × 3 × 1 surpasses born of the same parents, super intracellular total
There are 18 carbon atoms, vacuum layer thickness takes on the direction CTo avoid graphene interlayer interference.Exchange correlation energy between electronics
It is corrected by the PBE function under generalized gradient approximation (GGA) method.In calculating process, electron wave function passes through plane wave base group
Expansion, plane wave truncation can Ecut=500eV；Brillouin zone integration (BZ) K point value 3 × 3 × 1；Crystal structure is tied
Using Geometry Optimization density hybrid plan is based on when structure optimizes, the convergence of interaction between atoms is set
It is set to 0.3eV/nm, energy convergence precision when optimizing structure is set as 2 × 10-5eV/atom；Convergence precision (SCF is calculated from being in harmony
Tolerance) it is set as 2 × 10-5eV/atom。
The utility model has the advantages that
(1) present invention realizes the stone after intrinsic graphene and doping Pt/Pd atom by the setting of model construction, parameter
Structure, energy band, the density of states, the charge density of black alkene carry out analog simulation calculating；
(2) analog result of the present invention discloses the band that graphene can be opened to intrinsic graphene doping Pt/Pd atom
Gap enhances its electric conductivity；
(3) present invention discloses the content by increasing foreign atom Pt, doped structure band gap can be made to become larger, energy band
Curve becomes more crypto set, and degree of charge transfer increases, therefore the increase of Pt content can greatly promote doped graphene structure
Characteristic electron, make its gas-sensitive property enhance；
(4) present invention discloses graphene foreign atom type, the relationship of quantity and its electric property, pass through doping way
The band gap that graphene can be opened enhances the conductive characteristic of graphene, to obtain High-performance graphene air-sensitive by adulterating exploitation
Sensor based theoretical.
Detailed description of the invention
Fig. 1 is the structural schematic diagram of intrinsic graphene；
Fig. 2 is the energy band diagram of intrinsic graphene；
Fig. 3 is the density of states figure of intrinsic graphene；
Fig. 4 is the graphene-structured schematic diagram adulterated after Pd/Pt atom；
Fig. 5 is the doped structure after optimization；
Fig. 6 is the energy band diagram of doped structure；
Fig. 7 is the doping concentration of doped structure and the comparison diagram of band gap magnitude；
Fig. 8 is the density of states figure of doped structure；
Fig. 9 is the charge density distribution figure of doped structure.
Specific embodiment
Below with reference to embodiment, the present invention is described in further detail.
Embodiment 1:
The present embodiment is using simulation softward to the structure and its energy band, the density of states, charge density after the doping of intrinsic graphene
Carry out analog simulation calculating.
Selecting lattice constant is the graphene primitive unit cell of 0.246nm, and the graphene for being broadened into 3 × 3 × 1 surpasses born of the same parents, surpasses born of the same parents
18 carbon atoms are inside shared, vacuum layer thickness takes on the direction CTo avoid graphene interlayer interference.
Three doping sites on original graphite alkene are had studied, are located on C-C bridge, the sky of the surface of C and lattice
Cave.Doped graphene is optimized using automatic optimization method.Calculated result shows to mix when foreign atom is located on C
The energy of miscellaneous graphene is minimum, therefore by replacing C atom to introduce foreign atom.
Exchange correlation between electronics can be corrected by the PBE function under generalized gradient approximation method.In calculating process, electricity
Wavelet function is unfolded by plane wave base group, and plane wave truncation can Ecut=500eV；Brillouin zone integration K point value 3 × 3 ×
1；It is used when carrying out structure optimization to crystal structure and is based on Geometry Optimization density hybrid plan, phase between atom
The convergence of interaction is set as 0.3eV/nm, and energy convergence precision when optimizing structure is set as 2 × 10-5eV/atom；From
Be in harmony calculate convergence precision be set as 2 × 10-5eV/atom。
Energy is truncated using adjustment plane wave to the optimization of structure, k spot net etc. influences the key parameter of computational accuracy.With list
Point can be tested, i.e. increase Ecut k point, and system can vary less, be it is convergent, i.e., explanation reaches effect of optimization.
Optimization Steps are as follows: first fixed k point value is constant, changes the size of truncation energy, calculates the energy of system, then more last energy
Difference is measured whether in the allowed band of error, by comparing energy, obtains the size that energy is suitably truncated；Then with determination
Truncation energy, change k point, the energy of counting system, then the energy of more last system, so that it is determined that k point.
The present embodiment is doped a Pd atom to intrinsic graphene, is denoted as Pd1-Gra；
The structure after intrinsic graphene adulterates a Pd atom, energy band, the density of states, charge density distribution is calculated in simulation
Figure.
Embodiment 2:
The present embodiment is to the structure and its energy band, the density of states, charge density progress mould after intrinsic graphene doping Pt atom
Quasi- simulation calculation.Are carried out by analogue simulation, and is denoted as Pt respectively for doping one, two, three Pt atoms respectively1-Gra、Pt2-
Gra、Pt3-Gra.Obtain Pt1-Gra、Pt2-Gra、Pt3The structure of-Gra, energy band, the density of states, charge density distribution figure.
The simulation steps of the present embodiment and method are same as Example 1.
Comparative example 1:
The present embodiment carries out analog simulation calculating to the structure of intrinsic graphene, energy band, the density of states, charge density.And
To the structure of intrinsic graphene, energy band, the density of states, charge density distribution figure.
The result of above-described embodiment, comparative example is summarized, is analyzed:
(1) energy band diagram is analyzed, the band structure of band structure and intrinsic graphene after doping is made comparisons；
(2) density of states figure is analyzed, the total state density and the partial wave density of states of doped structure, and the work with intrinsic graphene are analyzed
Compare；
(3) charge density distribution is analyzed, the electronics distribution around analysing impurity atom records electron population and each atom
Between bond distance；
It is as shown in Figure 1 the structural schematic diagram of intrinsic graphene；Fig. 2, the 3 respectively energy band diagram of intrinsic graphene and state are close
Degree figure；Fig. 4 is the graphene-structured schematic diagram adulterated after Pd/Pt atom, and wherein Fig. 4 (a) is Pd1The signal of-Gra graphene-structured
Figure, wherein Fig. 4 (b) is Pt1The graphene-structured schematic diagram of-Gra, wherein Fig. 4 (c) is Pt2The graphene-structured of-Gra is illustrated
Figure, wherein Fig. 4 (d) is Pt3The graphene-structured schematic diagram of-Gra；Fig. 5 is the doped structure schematic diagram after optimization, correspondingly,
(a)~(d) is respectively Pd in Fig. 51-Gra、Pt1-Gra、Pt2-Gra、Pt3The graphene of-Gra optimizes structure；Fig. 6 is doping knot
The energy band diagram of structure, (a)~(d) is respectively Pd in Fig. 61-Gra、Pt1-Gra、Pt2-Gra、Pt3The energy band diagram of-Gra；Fig. 7 is to mix
The doping concentration of miscellaneous structure and the comparison diagram of band gap magnitude；Fig. 8 is the density of states figure of doped structure, and (a)~(d) is respectively in Fig. 8
Pd1-Gra、Pt1-Gra、Pt2-Gra、Pt3The density of states figure of-Gra；Fig. 9 is the charge density distribution figure of doped structure, in Fig. 9
(a)~(d) is respectively Pd1-Gra、Pt1-Gra、Pt2-Gra、Pt3The density of states figure of-Gra.
In following table, table 1 is that the electron population of doped structure and interatomic bond length summarize, and table 2 is intrinsic graphene and mixes
Miscellaneous each parameter value of graphene.
By analog result as can be seen that improving its electrical property by adulterating Pt and Pd atom in intrinsic graphene
Energy, Pt and Pd can open the band gap of graphene, enhance its electric conductivity；Compare energy band diagram, the density of states and charge density distribution
As can be seen that result of the result of doping Pt better than doping Pd.The stability of Pt graphene-structured is mixed also than mixing Pd graphene knot
Structure will be got well.By increasing the number of foreign atom Pt, doped structure band gap can be made to become larger, energy band curve becomes more to encrypt
Collection, degree of charge transfer increase.Compared to some other doped structure, the openable band gap of graphene of 3 Pt atoms is mixed
It is bigger.
Therefore, the characteristic electron of doped graphene structure can be promoted, its gas is made by the content of increase foreign atom Pt
Quick characteristic enhancing, realization more effectively measure toxic and harmful gas.
The electron population and interatomic bond of 1 doped structure of table are long
The intrinsic graphene of table 2 and each parameter value of doped graphene
Claims (8)
1. a kind of analog simulation method of graphene doped structure, it is characterised in that: include the following steps,
(1) atomic structure model of intrinsic graphene is established；
(2) intrinsic graphene is doped；
(3) graphene-structured after doping is optimized；
(4) using density functional theory combination plane wave pseudopotential to the structure of doped graphene, energy band, the density of states, charge
Density carries out analog simulation calculating.
2. the analog simulation method of graphene doped structure according to claim 1, it is characterised in that: the step (1)
In, atomic structure model of the graphene structure cell of selection 3 × 3 × 1 as intrinsic graphene.
3. the analog simulation method of graphene doped structure according to claim 2, it is characterised in that: the step (1)
The graphene primitive unit cell that lattice constant is 0.246nm is specially chosen, the graphene for being broadened into 3 × 3 × 1 surpasses born of the same parents, super intracellular
Share 18 carbon atoms.
4. the analog simulation method of graphene doped structure according to claim 3, it is characterised in that: the graphene is super
Vacuum layer thickness takes on the carbon atom direction of born of the same parents' structure
5. the analog simulation method of graphene doped structure according to claim 1, it is characterised in that: the step (2)
In, platinum or palladium are adulterated to intrinsic graphene.
6. the analog simulation method of graphene doped structure according to claim 5, it is characterised in that: the original of the doping
The mode that son is doped is directly to replace carbon atom with foreign atom.
7. the analog simulation method of graphene doped structure according to claim 1, it is characterised in that: the analog simulation
Method is specifically, the exchange correlation between electronics can be corrected by the PBE function under generalized gradient approximation method；Simulation process
In, electron wave function is unfolded by plane wave base group, and plane wave truncation can Ecut=500eV；Brillouin zone integration K point value 3 ×
3×1；It is used when carrying out structure optimization to crystal structure and is based on Geometry Optimization density hybrid plan, between atom
The convergence of interaction is set as 0.3eV/nm, and energy convergence precision when optimizing structure is set as 2 × 10-5eV/atom；
From be in harmony calculate convergence precision be set as 2 × 10-5eV/atom。
8. the analog simulation method of graphene doped structure according to claim 1, it is characterised in that: further include to intrinsic
The band structure of graphene and doped graphene, density of states figure, charge density distribution figure are compared analysis, obtain graphene and mix
Foreign atom type, quantity when miscellaneous structure electrology characteristic is optimal.
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Cited By (6)
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| CN110516392A (en) * | 2019-09-02 | 2019-11-29 | 吕梁学院 | One kind adulterating analogy method based on computer simulation metal surface |
| CN110826246A (en) * | 2019-11-15 | 2020-02-21 | 苏州大学 | Method for generating charge density wave by constructing two-dimensional transverse heterojunction |
| CN112279252A (en) * | 2020-09-18 | 2021-01-29 | 南京邮电大学 | Improve Ti2Method of C hydrogen storage Properties |
| CN112614931A (en) * | 2020-12-16 | 2021-04-06 | 湖南科技学院 | Molecular thermoelectric device design method based on porphyrin and graphene nanoribbons |
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| CN114408902B (en) * | 2021-12-27 | 2023-06-16 | 大连理工大学 | High-flexural-modulus wrinkled graphene model, construction method and application |
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