Effect of biaxial strain and external electric field on electronic properties of MoS₂ monolayer: A first-principle study

In this work, making use of density functional theory (DFT) computations, we systematically investigate the effect of biaxial strain engineering and external electric field applied perpendicular to the layers on the band gaps and electronic properties of monolayer MoS₂. The direct-to-indirect band gaps and semiconductor-to-metal transition are observed in monolayer MoS₂ when strain and electric field are applied in our calculation. We show that when the biaxial strain and external electric field are introduced, the electronic properties including band gaps of monolayer MoS₂ can be reduced to zero. Our results provide many useful insights for the wide applications of monolayer MoS₂ in electronics and optoelectronics.