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

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.

Automated summary

This paper investigates the effects of Al doping and equibiaxial strain on monolayer h-BN using first-principles calculations. The results demonstrate that tensile strain enhances the material's structural stability, while compressive strain reduces it. Al doping in monolayer h-BN leads to a decrease in band gap, with a higher Al concentration resulting in a lower band gap. Equibiaxial strain is found to be effective for tuning the band gap of monolayer h-BN. Optical calculations show that the peaks of dielectric function and optical constant decrease after Al doping, and the decrease is more pronounced with increasing Al concentration. Tensile strain causes a red-shift in the optical properties of the material, while compressive strain causes a blue-shift. When two Al atoms are doped in monolayer h-BN and a strain of -9% is applied, the optical properties are significantly affected. This study provides theoretical implications for the use of monolayer h-BN in spintronic and optoelectronic devices.