Vacancy impacts on electronic and mechanical properties of MX2 (M = Mo, W and X = S, Se) monolayers
Seyedeh Alieh Kazemi, Sadegh Imani Yengejeh, Samuel Akinlolu Ogunkunle, Lei Zhang, William Wen, Alan Wee‐Chung Liew, Yun Wang
Abstract
). The impacts of six types of anion or metal complex vacancies were studied. According to our findings, the electronic and mechanical properties are slightly impacted by anion vacancy defects. In contrast, vacancies in metal complexes considerably affect their electronic and mechanical properties. Additionally, the mechanical properties of TMDs are significantly influenced by both their structural phases and anions. Specifically, defective diselenides become more mechanically unstable due to the comparatively poor bonding strength between Se and metal based on the analysis of the crystal orbital Hamilton population (COHP). The outcomes of this study may provide the theoretical knowledge base to boost more applications of the TMD systems through defect engineering.