2023/02/21 by Santosh Neupane, Hong Tang, Neupane, Santosh +3
Materials Science · #2D Materials and Applications #FOS: Physical sciences #Graphene research and applications #Materials Science (cond-mat.mtrl-sci) #ZnO doping and properties
paper · pdf · doi:10.48550/arxiv.2302.11060
openalex publication_date 2023/02/21 · openalex created_date 2023/02/24 · openalex updated_date 2026/07/28
Two-dimensional (2D) transition metal dichalcogenide (TMD) materials have versatile electronic and optical properties. TMD nanoribbons show interesting properties due to reduced dimensionality, quantum confinement, and edge states. Tang et al. showed that the edge bands evolved with bending can tune the optical properties for various widths of TMD nanoribbons. Defects are commonly present in 2D TMD materials, and can dramatically change the material properties. In this following work, we investigate the interaction between the edge and the defect states in WS2 nanoribbons with line defects under different bending conditions, using density functional theory (DFT). We reveal interesting semiconducting-to-metallic phase transitions, suggesting potential applications in nano-electronics or molecular electronics. We also calculate the optical absorption of the nanoribbons with different defect positions with the many-body GW-BSE (Bethe-Salpeter equation) approach, revealing a tunable optical spectrum and diverse exciton states in the defected TMD nanoribbons.