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.