Effects of strain on band structure and effective masses in MoS2

We use hybrid density functional theory to explore the band structure and effective masses of MoS2, and the effects of strain on the electronic properties. Strain allows engineering the magnitude as well as the nature (direct versus indirect) of the band gap. Deformation potentials that quantify these changes are reported. The calculations also allow us to investigate the transition in band structure from bulk to monolayer, and the nature and degeneracy of conduction-band valleys. Investigations of strain effects on effective masses reveal that small uniaxial stresses can lead to large changes in the hole effective mass. DOI: 10.1103/PhysRevB.86.241401