Exploring electronic features in monolayer and bilayer MX2 (M = Hf, Zr; X = S, Se) structures under shear strain

Abstract

This study employed first-principles calculations to investigate the dynamic stability of monolayer, bilayer, and heterostructure systems of four MX2 (M = Hf, Zr and X = S, Se) TMDCs, as well as the influence of shear strain on their electronic properties. The computed binding energies and phonon dispersions demonstrate the excellent dynamic stability of bilayer systems, while the small effective masses of electrons and holes in monolayer systems suggest high carrier mobility. Under shear strain, the bandgap size and type of monolayer MX2 system and their vdW heterostructures are effectively modulated, transitioning to metallic behavior under certain strain conditions. Both types of heterostructures exhibit type-II band alignment, serving as direct bandgap semiconductors, facilitating effective electron-hole separation between different layers and thereby reducing recombination. This study elucidates the tunability of the electronic properties of monolayers, bilayers, and heterostructures of MX2 systems under shear strain, which is important for expanding material functionalities and optimizing device performance.