To study the effect of strain engineering on the band gap of BaI2 monolayer: a first principle approach

Abstract

Inspired by the recent proposal of improving materials performance by strain engineering, first principles calculations are performed to investigate the consequences of compressive and tensile strain on the band gap of BaI2 monolayer. Pristine monolayer is discovered to be a large band gap material with a band gap of 4.06 eV. The dynamical stability of material has been confirmed by the phonon dispersion curve which includes only real phonon mode. Calculations show that the application of strain decrease the band gap of monolayer. The effect of strain has been observed at the 4%, 8%, 12% compressive and tensile strain. The band gap has been reduced from 4.06 eV to 3.52 eV and 3.63 eV under the application of 12 % compressive and tensile strain respectively. In our knowledge the effect of strain on BaI2 monolayer has been studied for the first time and it opens new avenue to modify the properties of monolayer.