Strain tunable electronic states of MoSe2 monolayer

Abstract First-principles calculations were carried out to study the influence of strain on the electronic structure of MoSe2 monolayer. Both uniaxial and biaxial strain were taken into consideration, and our calculations reveal that MoSe2 monolayer can tolerate a large range of elastic strain. More importantly, the electronic structure of MoSe2 monolayer can be significantly tuned by strain, which is attributed to the redistribution of Mo 4d and Se 4p orbitals. However, the strained MoSe2 monolayer still maintains the semiconductor properties, although its bandgap undergoes a transition from direct to indirect over a certain amount of strain.