Electronic Properties of Defective MoS\(_{2}\) Monolayers Subject to Mechanical Deformations: A First-Principles Approach

• Published in: arXiv.org
• Main Authors: Bahmani, Mohammad, Faghihnasiri, Mahdi, Lorke, Michael, Agnieszka-Beata Kuc, Frauenheim, Thomas
• Format: Paper Journal Article
• Language: English
• Published: Ithaca Cornell University Library, arXiv.org 12.12.2019
• Subjects: Chalcogenides; Density functional theory; Dimensional stability; Electronic devices; Electronic properties; Electronic structure; Electronics; Energy gap; First principles; Free energy; Heat of formation; Mathematical analysis; Monolayers; Optoelectronic devices; Physics - Computational Physics; Physics - Materials Science; Point defects; Strain analysis; Transition metal compounds; Two dimensional materials

Monolayers (ML) of Group-6 transition-metal dichalcogenides (TMDs) are semiconducting two-dimensional materials with direct bandgap, showing promising applications in various fields of science and technology, such as nanoelectronics and optoelectronics. These monolayers can undergo strong elastic de...