Vacancy impacts on electronic and mechanical properties of MX2 (M = Mo, W and X = S, Se) monolayers.

ABSTRACT: Monolayers of transition metal dichalcogenides (TMD) exhibit excellent mechanical and electrical characteristics. Previous studies have shown that vacancies are frequently created during the synthesis, which can alter the physicochemical characteristics of TMDs. Even though the properties of pristine TMD structures are well studied, the effects of vacancies on the electrical and mechanical properties have received far less attention. In this paper, we applied first-principles density functional theory (DFT) to comparatively investigate the properties of defective TMD monolayers including molybdenum disulfide (MoS₂), molybdenum diselenide (MoSe₂), tungsten disulfide (WS₂), and tungsten diselenide (WSe₂). The impacts of six types of anion or metal

SUBMITTER: Kazemi SA 

PROVIDER: S-EPMC9951067 | biostudies-literature | 2023 Feb

REPOSITORIES: biostudies-literature