Tuning electronic properties in transition metal dichalcogenides MX$_2$ (M= Mo/W, X= S/Se) heterobilayers with strain and twist angle (2305.09223v3)

Abstract: We explore the direct to indirect band gap transitions in MX$_2$ (M= Mo/W, X= S/Se) transition metal dichalcogenides heterobilayers for different system compositions, strains, and twist angles based on first principles density functional theory calculations within the G$_0$W$_0$ approximation. The obtained band gaps that typically range between 1.4$-$2.0 eV are direct/indirect for different/same chalcogen atom systems and can often be induced through expansive/compressive biaxial strains of a few percent. A direct to indirect gap transition is verified for heterobilayers upon application of a finite 16$^{\circ}$ twist that weakens interlayer coupling. The large inter-layer exciton binding energies of the order of $\sim$~250~meV estimated by solving the Bethe-Salpeter equation suggest these systems are amenable to be studied through infrared and Raman spectroscopy.