Structure And Properties Of Bilayer PN Junction Based On Monolayer InTe And In₂SSe

Since the discovery of the classic two-dimensional material graphene more than ten years ago,it has attracted a lot of attention.Because two-dimensional materials exhibit better physical properties than three-dimensional materials in many aspects,more and more two-dimensional materials are gradually discovered,and their application fields are also expanding,especially in photocatalytic water splitting,ion batteries,and absorption.Wave materials and other aspects have important research value.First-principles calculations are used to construct a heterojunction based on the InTe monolayer and the In₂SSe monolayer of the same main group compound with the Janus structure.The optical and electrical properties of the heterojunction are discussed,and by applying strain or External influences such as electric field,calculate the electronic structure and light absorption properties of two-dimensional materials,observe and summarize the changing laws.By optimizing the structure of pure single-layer InTe,calculating the properties of light absorption and electronic structure,the accuracy of the calculation is verified,and the change trend of the physical properties of the two-dimensional material is calculated by the applied stress and electric field,and the InTe single-layer Various gas small molecules are adsorbed,and the influence of small molecule adsorption on the light absorption curve is calculated.This part of the research is of great significance for improving the photocatalytic effect of two-dimensional materials.The InTe monolayer with the same main group compound In₂SSe with the Janus structure is used to form a heterostructure with the classic two-dimensional material Mo S₂,and the optical and electronic structural properties are calculated and analyzed.The calculation results show that different interlayer torsion angles and different crystals The supercell of the lattice constant will cause the band gap and work function of the heterojunction to change,and the heterostructure with torsion angle is more stable.In addition,under different intensity vertical electric fields and different interlayer spacing,the light absorption curve of the heterostructure and the curve change law of the energy band structure were calculated and analyzed,and the mechanism explained and explained the calculated results.According to the different torsion angles between layers,we have established six InTe double-layer homojunction structures without lattice mismatch,and studied their physical properties.There is almost no difference in unit cell energy,indicating that these homogeneous junctions can exist stably at different torsion angles and different modes.Under different torsion angles,the influence of the translational movement between layers on the variation of the heterojunction layer spacing is analyzed.The energy bands and light absorption curves of heterojunctions under different torsion angles are discussed,and the mechanism of flat band generation is explained by comparing the density of states curves and energy bands.These results are useful for the study of electronic structure adjustment of double-layer and even multilayer homojunction structures.The effect of the torsion angles of 0°and 60°on the carrier mobility was studied.The results show that the in-plane stiffness and the rate of change of electrostatic potential are controlled by the torsion angle between the layers,and then the carrier mobility The size and migration direction are adjusted to promote the separation of carriers.The results indicate that it is feasible to increase the photocatalytic efficiency.The above discussion serves as a comparative and guiding role for subsequent research in this area.