Point-like vacancies in two-dimensional transition metal dichalcogenides

Abstract

This study explores the realm of two-dimensional Transition Metal
Dichalcogenides (TMDs), examining some of the most prevalent defects. Employing
Density Functional Theory (DFT), we scrutinize three common defect types across
four extensively studied TMDs: MoS2, MoSe2, WS2, and WSe2. Our investigation
spans the energetics of these defects, unveiling the most stable ones, and unraveling
the alterations in structural and electronic properties induced by their presence. As
a further step towards practical applications, we simulate the images that would be
captured by both Atomic and Kelvin Probe Force Microscopes, aiming at a facile
identification of these defects when probed at the microscopic level.