Electronic Properties of Defective MoS2 Monolayers Subject to Mechanical Deformations: A First‐Principles Approach

• Published in: physica status solidi (b) Vol. 257; no. 5
• Main Authors: Bahmani, Mohammad, Faghihnasiri, Mahdi, Lorke, Michael, Kuc, Agnieszka-Beata, Frauenheim, Thomas
• Format: Journal Article
• Language: English
• Published: 01.05.2020
• Subjects: 2D materials; defects; density functional theory calculations; electronic structure; molybdenum disulfide; strain engineering

Monolayers (MLs) of group‐6 transition‐metal dichalcogenides (TMDs) are semiconducting 2D materials with direct bandgap, showing promising applications in various fields of science and technology, such as nanoelectronics and optoelectronics. These MLs can undergo strong elastic deformations, up to a...