Effect of strain on the structural and electronic properties of graphene-like GaN: A DFT study

Abstract

We present ab initio density functional theory (DFT) calculations on the effect of in-plane equi-biaxial strain on the structural and electronic properties of graphene-like GaN monolayer (ML-GaN). For compressive strain in excess of 7.2%, ML-GaN gets buckled; buckling parameter increases quadratically with compressive strain. The 2D bulk modulus of ML-GaN was found to be smaller than that of graphene and graphene-like ML-BN, which reflects weaker bond in ML-GaN. More importantly, the bandgap and effective masses of charge carriers in ML-GaN were found to be tunable by application of in-plane equi-biaxial strain. In particular, when compressive biaxial strain of about 3% was reached, a transition from indirect to direct bandgap-phase occurred with change in the value and nature of effective masses of charge carriers; buckling and tensile strain reduced the bandgap — the bandgap reduced to 50% of its unstrained value at 6.36% tensile strain and to 0 eV at an extrapolated tensile strain of 12.72%, which is well within its predicted ultimate tensile strain limit of 16%. These predictions of strain-engineered electronic properties of highly strain sensitive ML-GaN may be exploited in future for potential applications in strain sensors and other nanodevices such as the nano-electromechanical systems (NEMS).