Band valley modification under strain in monolayer WSe2

We study the band valley modification induced by isotropic strain in monolayer WSe2 using the non-local van der Waals density functionals theory including the spin–orbit coupling effect. The dominant contributions of orbitals to the band extrema, spin splitting, and exciton diversity in monolayer WSe2 are visually displayed. The vertical shift of the d and p partial orbitals of W and Se atoms, respectively, at band edges under strain results in a notable reduction of the bandgap. Under tensile strain, the deformations of the band valleys lead to an additional appearance of optical excitons and the disappearance of momentum excitons. Therefore, the experimental observations of the changes in the radiation spectra such as the redshift of A and B excitons, blueshift of C and D excitons, enhancement of intensity, localization, and symmetrization of the exciton resonances can be explained thoroughly. Under compression, the band valley modification may lead to an additional appearance of momentum excitons and the disappearance of optical excitons. The compression is predicted to cause the blueshift of A and B excitons while it brings the redshift to C and D excitons. An asymmetric broadening and intensity de-enhancement of the exciton resonances are also found when a compression strain is applied. The modification of the band valleys can be explained by the enhancement/reduction of hybridization between orbitals under strain. These results offer new perspectives to comprehend the appearance/disappearance of the excitons in monolayer transition metal dichalcogenide materials upon mechanical perturbation.