Based On Tunable Bilayer Black Phosphorous Via Interlayer Slipping Study The Optical Properties And Spectrum By The First Principle

Black phosphorus is a very important layered semiconductor and a relatively new two-dimensional semiconductor,so it is crucial to study its properties.It is very widely used in optoelectronic devices,so the study of its optical properties is essential,especially the study of black phosphorus properties of new stacking structures is more important.Based on density functional theory,this paper explores the effects of different stacking types of black phosphorus on its electronic structure properties,linear optical properties,and infrared Raman spectra from the perspective of first principles.In the structural optimization stage,we found that van der Waals correction is significant for the accuracy of the results,and it is more accurate to choose opt B88-VDW to correct the van der Waals force when optimizing the structure of black phosphorus.On this basis,the band structure of monolayer black phosphorus was calculated by PBE and HSE06,respectively.It was found that the bandgap calculated by HSE06 was closer to the experimental value.Therefore,the HSE06 method was used to calculate the band electron junction structure diagrams of four different stacks.In addition,the effects of HSE06 and G0W0-BSE methods on the linear optical properties are compared.The G0W0-BSE method can better describe the linear optical properties of materials by considering the interaction between electron holes.It can be seen that the armchair direction has a redshift with the stacking structure change of AB-,AF-,AE-and ADBBP,and all of them have a high refractive index.This characteristic material with high N(?)can be used in photonics and photoelectricity.Then,VASP + Phonopy was used to calculate the phonon frequency of the G-point so as to obtain the infrared and Raman spectra of four kinds of stacks,It can be used to characterize four kinds of stackable black phosphorus experimentally.