Strain engineering tuned vibrational dynamics of 2D transition metal dichalcogenide heterostructures: A first-principles investigation.

Controlling vibrational modes and energy gap by creating van der Waals (vdW) heterostructures through strain engineering is a novel approach to tailor the vibrational and electronic properties of two-dimensional (2D) materials. Numerous theoretical and experimental studies have significantly contributed to analysing the properties of transition metal dichalcogenides (TMDs), known for their multifunctional applications. In this study, we investigate the strain and stacking dependent vibrational properties of WSe2/MoSe2 and MoSe2/WSe2/MoSe2 vdW heterostructures using first-principles based density functional theory calculations.