Point-like vacancies in two-dimensional transition metal dichalcogenides
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Date
2024
Journal Title
Journal ISSN
Volume Title
Publisher
Institute of Physics
Access Rights
info:eu-repo/semantics/embargoedAccess
Abstract
his study explores the realm of two-dimensional transition metal dichalcogenides (TMDs), examining some of the most prevalent defects. Employing density functional theory, 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.
Description
Keywords
Defects, Density Functional Theory, two-dimensional Materials, Vacancies
Journal or Series
Electronic Structure
WoS Q Value
N/A
Scopus Q Value
Q2
Volume
6
Issue
1
