The Regulation Of Stress On The Properties Of Wide-band-gap Two-dimensional Semiconductor Materials

Two dimensional?2D?materials have become the most popular research field due to ultrashort characterize channel length which is decided by their ultrathin thickness.Researchers studied 2D graphene-like inorganic material as well as the hottest material graphene.In this paper,we have systematically studied the effects of biaxial stress on the properties of group IIIA nitride?III-N?monolayers and zinc oxide monolayer containing defects by first principles.Firstly,we study the effect of biaxial stress on the electronic structure of monolayer III-N by the Heyd-Scuseria-Ernzerhof Screened hybrid functional.The band structure of four single layer III-N?III=B,Al,Ga,In?produced regular changes under biaxial stress with continuous change.In the process of changing the applied stress from 10%biaxial compressive stress to 10%biaxial compressive stress,the band gap values of III-N monolayer show a tendency of increasing first and then decreasing.Therefore,by applying biaxial stress,the band gap value range of monolayer III-N is effectively widened.It is worth mentioning that in the range of stress applied by us the band gap structure transition between the direct band gap and the indirect band gap is observed in the monolayer GaN monolayer GaN and monolayer InN,this is of great significance for the application of monolayer III-N in the field of photoelectronics.Then,we study the effect of biaxial stress on the electronic structure and magnetic properties of single layer ZnO with defects.In this section,the regulation of biaxial stress on the formation energy of V_Zn⁰ monolayer and V_O⁰ monolayer were calculated.Also the regulation of biaxial stress on the magnetic properties of V⁰_Znn monolayer,V_O⁺monolayer and V^-_Znmonolayer and adjustment of spin polarization in V_Zn⁰ monolayer and V_Zn^-monolayer were calculated.At the same time,we find that the V_O⁺monolayer changes from p-type semiconductor to n-type semiconductor under 6%biaxial compressive stress.Finally,we also find that the biaxial tensile stress has a good regulation effect on the magnetic coupling between the defects of V_Zn⁰-V_Zn⁰ monolayer and V_Zn^--V_Zn^-monolayer.