CN110021371A - A kind of screening technique of organic and inorganic perovskite material - Google Patents
A kind of screening technique of organic and inorganic perovskite material Download PDFInfo
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- CN110021371A CN110021371A CN201711280648.9A CN201711280648A CN110021371A CN 110021371 A CN110021371 A CN 110021371A CN 201711280648 A CN201711280648 A CN 201711280648A CN 110021371 A CN110021371 A CN 110021371A
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Abstract
The invention discloses a kind of screening techniques of organic and inorganic perovskite material.The screening technique is the following steps are included: (1) constructs original ABX3Type organic and inorganic perovskite structure model；(2) it selects to often appear as the atom of tetravalence as candidate atom, B atoms are replaced with other is likely to form and be stabilized the candidate atom of perovskite material；(3) first-principles calculations are carried out to by replaced new construction, completes structural relaxation；(4) by bond distance, the tolerance factor, the practical stability of obtained convergence structure after relaxation is assessed.Above step is repeated, the organic and inorganic perovskite material of stable structure is filtered out.The organic and inorganic perovskite material that may be stabilized can be quickly and easily filtered out through the invention, to reduce the complexity and cost of experiment screening operation, shorten the R&D cycle of new material, there is important practical application value.
Description
Technical field
The present invention relates to a kind of screening techniques of organic and inorganic perovskite material, in particular to a kind of to be used for perovskite too
The screening technique of the organic and inorganic perovskite material of positive energy battery, belongs to technical field of energy material.
Background technique
As conventional fossil fuel energy reserves year by year reduce and the use of fossil fuel brought by increasingly sharpen
The development and utilization of the problems such as environmental pollution, new energy are widely paid close attention to by countries in the world.Solar energy as on the earth all
The source of the energy has safe and reliable, inexhaustible feature, and pollution-free, environmentally protective, it is considered to be future source of energy
Important sources.
Currently, restricting the main reason for solar battery is popularized on a large scale is that solar battery cost is excessively high, and at this stage
Silicon wafer solar panel cannot make flexible material, limit solar battery in wearable clothing, knapsack, tent, building
The large-scale application of pad pasting etc..But the organic and inorganic perovskite battery grown rapidly in recent years is expected to successfully solve
Both of these problems.Organic and inorganic perovskite battery was proposed by T.Miyasaka et al. in 2009 earliest, from being born,
6 years short, the energy conversion efficiency of organic and inorganic perovskite battery has just been more than 20%, shows good development potentiality,
Highest transfer efficiency has had reached 22.4% at present.Organic and inorganic perovskite battery can be prepared using the methods of spin-coating method,
It is low in cost, and can be coated in many flexible material substrates, it has broad application prospects.
The perovskite solar battery studied at this stage is mainly by transparent FTO electro-conductive glass, titanium dioxide dense layer, two
Titanium oxide porous layer, perovskite absorbed layer, organic polymer hole transmission layer and five part of metal back electrode composition.Exist first
One layer of fine and close titanium dioxide dense layer is prepared on FTO electro-conductive glass, and one layer two is and then prepared on titanium dioxide dense layer
Titanium oxide stephanoporate framework layer, prepares perovskite absorbed layer on TiO 2 porous casing play later, and preparation method is a variety of more
Sample.Then, one layer of hole mobile material is prepared on perovskite photoactive layer, and one layer of metal electrode is finally deposited again.Except this it
Outside, there are also a kind of perovskite battery structures of reef knot without TiO 2 porous layer, referred to as planar junction Ca-Ti ore type solar energy
Battery.
Calcium titanium ore bed is the core of entire battery thin film, its absorption coefficient is high, has excellent photo absorption performance, can produce
Raw electron-hole pair, and the electronics of generation and hole transport play the photoelectric conversion efficiency of battery to corresponding film layer
Vital effect.
But organic and inorganic perovskite battery, there are also the defect of urgent need to resolve, most important one is exactly perovskite
The stability of layer is not high, and due to the decomposition of calcium titanium ore bed during military service, energy conversion efficiency will lose half.Raising has
The stability of the inorganic perovskite material of machine-itself is to solve one of the important channel of this problem.Another is existing there are problem
The CH used3NH3PbI3In molecule containing the Pb element that is harmful to the human body, which results in people to battery innocuousness, safety
Worry.Therefore, filtering out stable, harmless organic and inorganic perovskite material has very important more practical value.
Summary of the invention
The purpose of the present invention is to provide a kind of screening techniques of organic and inorganic perovskite material, can by this method
Stable, high energy conversion rate organic and inorganic perovskite solar battery is designed, quickly effectively to reduce the complexity of operation
Property and cost, shorten the R&D cycle of new material.
To achieve the above object, the invention adopts the following technical scheme:
A kind of screening technique of organic and inorganic perovskite material, comprising the following steps:
(1) original ABX is constructed3Type organic and inorganic perovskite structure model；
(2) it selects the atom for often appearing as tetravalence as candidate atom, B atoms is replaced with other and are likely to form surely
Surely there is the candidate atom of perovskite material；
(3) first-principles calculations are carried out to by replaced new construction, completes structural relaxation；
(4) by bond distance, the tolerance factor, the practical stability of obtained convergence structure after relaxation is assessed；
Above step is repeated, the organic and inorganic perovskite material of stable structure is filtered out.
Preferably, it in the step (1), is constructed with 3 d modeling software, such as Materials Studio, VESTA
The ABX being stabilized having verified that out3Type organic and inorganic perovskite structure model；
Preferably, B atoms are replaced with into other be likely to form in the step (2) and is stabilized the time of perovskite material
B atomic time are selected, do not change the position that B atoms occupy, and do not influence the direction of A atoms.
In the step (3), tied using first-principles calculations such as VASP, CASTEP to by replaced new construction
Structure optimization, preliminary screening goes out to pass through structural relaxation being capable of convergent structure.
In screening technique of the invention, the stability of structure after B atoms is replaced mainly by bond distance and the tolerance factor
Whether rationally judge, is computed repeatedly for the different position B atoms, can finally filter out stabilization, high energy conversion rate has
The inorganic perovskite solar battery of machine-, and then improve the stability problem of perovskite solar battery.
Advantages of the present invention:
The present invention provides a kind of screening techniques of novel organic and inorganic perovskite material, can have using this method
Effect quickly designs stabilization, the organic and inorganic perovskite solar battery of high energy conversion rate, to reduce the complexity of operation
And cost, shorten the R&D cycle of new material, there is very high application value.This method is by means of Computer materials science and has
Experimental result, significantly reduce the expenditure of traditional means of experiment manpower and material resources, improve efficiency of research and development.Organic-the nothing
The screening technique of machine perovskite material can be applied not only to perovskite solar cell material, be also suitable and other similar ABX3
The design of profile material.
Detailed description of the invention
Fig. 1 is CH in embodiment 13NH3PbI3The structural schematic diagram of molecule.
Specific embodiment
It elaborates, but is not meant to the scope of the present invention to the present invention below by drawings and examples
Limitation.
The implementation steps of the invention is as follows: firstly, constructing original organic and inorganic perovskite structure model；Then, it selects usually
The atom of tetravalence is shown as candidate atom, B atoms are replaced with other is likely to form and be stabilized perovskite material
Candidate atom；Then, first-principles calculations are carried out to by replaced new construction, completes structural relaxation；Again by bond distance,
The tolerance factor assesses the practical stability of obtained convergence structure after relaxation；Finally, be directed to the different position B atoms, repeatedly with
Upper step filters out the organic and inorganic perovskite material of stable structure.
Embodiment 1
With CH3NH3PbI3For molecule, replacing its B atom is the sieve after Ni, Co, Fe, Cr, Mn, V, Ti, Nb, Sn, Sc
Choosing method includes the following steps:
1, CH is constructed using VESTA3NH3PbI3The structural model of molecule: due to CH3NH3PbI3Molecule is calcium titanium at this stage
Most common organic and inorganic molecule in mine solar battery, therefore to CH3NH3PbI3The foundation of molecular structure model, Wo Menzhi
It connects using experimental data.Fig. 1 is CH3NH3PbI3The structural schematic diagram of molecule, big black ball are Pb atom, and little black ball is I atom, it
In the grid that constitutes organic molecule group be CH3NH3。
2, B atoms are replaced with into other be likely to form and is stabilized the candidate atom of perovskite material.For
CH3NH3PbI3For molecule, B atoms are Pb atoms, we selected Ni, Co, Fe, Cr, Mn, V, Ti, Nb, Sn, Sc this 10
Atom alternately atom is planted, is successively replaced.
3, it is calculated using first principle software VASP by replaced new construction, completes structural relaxation.It is right
The novel molecular generated after replacement, we are not fixed atom site and carry out structural relaxation to it, to obtain reasonable lattice
Constant and structural information.
4, the bond distance for counting structure after relaxation, and calculates the tolerance factor, the tolerance factorR
For atomic radius.The tolerance factor is the Common Parameters for judging stability, it is considered that the tolerance factor is closer to 1, perovskite
Material is more stable.According to the structural stability of bond distance's relationship and tolerance factor size assessment new material, stable structure is filtered out
Structure.
1 bond distance of table and the tolerance factor (bond distance's unitThe tolerance factor is without unit)
| Element | X | Y | Z | C-H*2 | C-H | N-H*2 | N-H | C-N | The tolerance factor |
| Ni | 3.724 | 2.534 | 2.669 | 1.094 | 1.093 | 1.038 | 1.033 | 1.491 | 1.004 |
| Co | 2.979 | 2.721 | 2.809 | 1.093 | 1.091 | 1.038 | 1.033 | 1.478 | 1.020 |
| Fe | 2.956 | 2.740 | 2.858 | 1.093 | 1.089 | 1.037 | 1.034 | 1.478 | 1.020 |
| Cr | 2.922 | 2.837 | 2.848 | 1.093 | 1.090 | 1.037 | 1.035 | 1.480 | 1.016 |
| Mn | 2.849 | 2.799 | 3.134 | 1.094 | 1.089 | 1.034 | 1.035 | 1.480 | 1.032 |
| V | 2.943 | 2.874 | 2.856 | 1.094 | 1.090 | 1.036 | 1.035 | 1.482 | 1.013 |
| Ti | 2.958 | 2.936 | 2.886 | 1.094 | 1.091 | 1.038 | 1.035 | 1.485 | 1.022 |
| Nb | 2.962 | 2.931 | 2.903 | 1.094 | 1.091 | 1.035 | 1.036 | 1.485 | 1.009 |
| Sn | 3.200 | 3.194 | 3.288 | 1.095 | 1.094 | 1.031 | 1.032 | 1.493 | 0.954 |
| Sc | 3.011 | 3.003 | 2.965 | 1.094 | 1.092 | 1.038 | 1.035 | 1.489 | 1.024 |
| Pb | 3.215 | 3.185 | 3.315 | 1.039 | 1.039 | 1.094 | 1.091 | 1.490 | 0.963 |
B atoms are that the bond distance of Ni, Co, Fe, Cr, Mn, V, Ti, Nb, Sn, Sc and the tolerance factor are listed in table 1.Wherein
X represents the bond distance in X-direction between Pb and I, and Y represents the bond distance in Y-direction between Pb and I, and Z is represented in Z-direction between Pb and I
Bond distance.The tolerance factor is between 0.95~1.05, it is considered that can stablize maintenance perovskite structure, therefore list in upper table
Material think to keep stable perovskite structure.
The organic and inorganic perovskite material of stable structure can be quickly filtered out using screening technique of the invention, it is right
Have great importance in the design of perovskite solar battery.
Claims (4)
1. a kind of screening technique of organic and inorganic perovskite material, which comprises the following steps:
(1) original ABX is constructed3Type organic and inorganic perovskite structure model；
(2) it selects the atom for often appearing as tetravalence as candidate atom, B atoms is replaced with other and are likely to form stable deposit
In the candidate atom of perovskite material；
(3) first-principles calculations are carried out to by replaced new construction, completes structural relaxation；
(4) by bond distance, the tolerance factor, the practical stability of obtained convergence structure after relaxation is assessed；
Above step is repeated, the organic and inorganic perovskite material of stable structure is filtered out.
2. the screening technique of organic and inorganic perovskite material according to claim 1, which is characterized in that the step (1)
In, the ABX being stabilized having verified that is constructed with 3 d modeling software Materials Studio or VESTA3Type has
The inorganic perovskite structure model of machine-.
3. the screening technique of organic and inorganic perovskite material according to claim 1, which is characterized in that the step (2)
It is middle B atoms are replaced with into other be likely to form to be stabilized candidate B atomic time of perovskite material, do not change B atoms
The position occupied, and the direction of A atoms is not influenced.
4. the screening technique of organic and inorganic perovskite material according to claim 1, which is characterized in that the step (3)
In, it is calculated using first principle VASP or CASTEP and does structure optimization to by replaced new construction, preliminary screening goes out to pass through
Crossing structural relaxation being capable of convergent structure.
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Cited By (5)
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| CN110675921A (en) * | 2019-09-26 | 2020-01-10 | 北京状元府影视文化传媒有限公司 | Two-dimensional lead-free perovskite material and design method |
| EP3786963A1 (en) * | 2019-08-27 | 2021-03-03 | Fujitsu Limited | Design program and design method |
| CN113362914A (en) * | 2021-05-18 | 2021-09-07 | 沈阳大学 | Method for screening stable and efficient organic-inorganic hybrid perovskite type light absorption material |
| CN116223747A (en) * | 2023-05-06 | 2023-06-06 | 宁德时代新能源科技股份有限公司 | Battery material stability evaluation method, electronic device and storage medium |
| CN118039044A (en) * | 2024-04-11 | 2024-05-14 | 西南交通大学 | Method, apparatus and medium for determining transparency and conductivity of transparent conductive material |
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| CN116223747A (en) * | 2023-05-06 | 2023-06-06 | 宁德时代新能源科技股份有限公司 | Battery material stability evaluation method, electronic device and storage medium |
| CN116223747B (en) * | 2023-05-06 | 2023-10-20 | 宁德时代新能源科技股份有限公司 | Battery material stability evaluation method, electronic device and storage medium |
| CN118039044A (en) * | 2024-04-11 | 2024-05-14 | 西南交通大学 | Method, apparatus and medium for determining transparency and conductivity of transparent conductive material |
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