Effects of strain and Al doping on monolayer h-BN: First-principles calculations

Abstract

In this paper, the effects of Al doping and equibiaxial strain on monolayer h-BN were investigated by first-principles calculations. The results show that with tensile strain applied, the structure of the material is more stable, while the structural stability of the material decreases when compressive strain is applied. When the monolayer h-BN is doped with Al, the band gap decreases, and the higher the doped Al concentration, the lower the band gap. Equibiaxial strain is very effective for band gap tuning of monolayer h-BN. The optical calculation results show that the peaks of dielectric function and optical constant of the material decrease after Al doping, and the peaks decrease with the increase of Al concentration. When the strain is tensile, the optical properties of the material will be red-shifted as a whole, and the optical properties of the material will be blue-shifted when compressive strain is applied. After the monolayer h-BN was doped with two Al atoms and a strain of −9% was applied, the optical properties of the material were significantly affected. Our study provides some theoretical implications for the application of monolayer h-BN in the field of spintronic devices and optoelectronic devices. • The effect of equbiaxial strain and Al doping on monolayer h-BN were investigated. • Using first principles based on density functional theory. • When tensile strain is applied, the structure of the material is more stable, while when compressive strain is applied, the structural stability of the material decreases. • Band gap decreases with increasing Al doping concentration. • Optical properties of the material are red-shifted with tensile strain and blue-shifted with compressive strain.