| With the discovery and preparation of graphene,two-dimensional materials have gradually entered the research field of vision and become the focus of scientific research.Two dimensional materials are widely used in various fields because of their unique magnetic properties,mechanical properties and photoelectric properties.People's production and life need electronic equipment,and photoelectric conversion occupies an important position in electronic equipment.At the same time,in order to accelerate the reaction rate of materials,we often use certain acceleration means to increase the catalytic materials.Therefore,it has a certain research value to improve the photoelectric characteristics and catalytic efficiency of materials by certain means.In the framework of density functional theory,the Schrodinger equation was solved.The electronic and electrical properties,optical properties and electrocatalytic properties of SbP under strain control were calculated and studied by using VASP software package.The purpose is to provide effective theoretical support for the design and application of two-dimensional materials in optoelectronic devices and the application of accelerating catalytic properties.This paper mainly includes the following two parts:1.?-SbP is a new two-dimensional material with suitable band gap and environmental stability.Under the density functional approximation and with the support of VASP toolbox,the physical properties of SbP under biaxial strain,including electronic band structure and optical spectrum,are calculated.The results show that the band gap of monolayer SbP increases first and then decreases after the tensile strain is applied,but the fluctuation of the total band gap is less than 0.08 e V.However,with the increase of compressive strain,the electronic band gap width of monolayer SbP decreases,and the semiconductor metal transition occurs at about 7%of the strain value.This indicates that the electronic properties of monolayer SbP are stable under tension,but very sensitive to compression.The reason for this result is the different coupling between atoms.At the same time,the changes of optical properties of SbP under different strain were compared.It was found that the optical properties of SbP changed little under tensile strain,and the optical absorption peak was mainly concentrated in the ultraviolet region,while the optical properties of SbP could be significantly adjusted by compressive strain.This shows that the photoelectric properties of p-antimonide can be effectively adjusted by strain control.2.The existing research results show that the intrinsic black phosphorous has very low catalytic activity,and it is difficult to improve the conversion efficiency during the hydrogen evolution process of electrolyzed water,and the single-layer black phosphorous is not suitable to be used as a hydrogen evolution reaction catalyst.Therefore,it is suddenly important to find a two-dimensional material with higher catalytic activity than black phosphorus.Based on the first principles,we calculated the catalytic activity of a single layer of antimony phosphorus under strain engineering decomposition.The results show that the Gibbs free energy(?G_H)of a single layer of antimony phosphorous is first expanded and then embedded under the action of the applied biaxial tensile strain,and the conductivity does not change much;while for the applied compressive strain,the Gibbs of antimonide phosphorous The free energy gradually decreases and the electrical conductivity gradually increases.At an applied strain of-8%,the?G_H is 0.124 e V.At this time,the catalytic activity of antimony phosphorus reaches the highest state.Our research results indicate that it provides certain theoretical support for antimony phosphorus as a new type of catalyst.Active method. |
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