Effects of biaxial strain and local constant potential on electronic structure of monolayer SnSe

TL;DR

This study investigates how biaxial strain and local constant potential influence the electronic structure of monolayer SnSe, revealing tunable band gaps and phase transitions using advanced computational methods.

Contribution

It introduces a novel approach of applying constant potential to modify electronic properties of monolayer SnSe, combining strain effects with potential tuning.

Findings

Biaxial strain can tune the band gap size.

Compressive strain causes a transition from quasi-direct to indirect band gap.

Constant potential can induce semiconductor-metal transition and create linear dispersions.

Abstract

We use the modified Becke-Johnson exchange potential (mBJ) with the spin-orbit coupling effect (SOC) to study effects of biaxial strain and local constant potential on electronic structure of monolayer SnSe. Our results show the fundamental band gap size can be tuned via biaxial strain. Compressive strain (tensile strain) can narrow (enlarge) band gap, and compressive strain causes the transition from quasi-direct to indirect band gap. Moreover, considering that any tuning of electronic structure is realized by changing the periodic potential distribution in the crystalline, we directly add constant potential (CP) to muffin-tin spheres. The results demonstrate that positive and negative CPs can narrow and enlarge band gap, respectively. At CP of 0.9 Ry, semiconductor-metal transition appears, and interestingly a new type of nearly linear dispersions occur at band edge. Our work is good for inspiring more experimental and further theoretical research works.