(\mathrm{TlP_5}\): An unexplored direct band gap 2D semiconductor with ultra-high carrier mobility

• Published in: arXiv.org 2018-10
• Main Authors: Jun-Hui, Yuan, Cresti, Alessandro, Kan-Hao Xue, Ya-Qian, Song, Hai-Lei, Su, Li-Heng, Li, Nai-Hua Miao, Zhi-Mei Sun, Jia-Fu, Wang, Xiang-Shui Miao
• Format: Article
• Language: English
• Subjects: Carrier mobility; Electrons; Energy gap; Functional materials; Monolayers; Nanoelectronics; Optical properties; Optoelectronics; Phosphorene; Two dimensional materials
• ISSN: 2331-8422
• DOI: 10.48550/arxiv.1810.07489

Two-dimensional materials with a proper band gap and high carrier mobility are urgently desired in the field of nanoelectronics. We propose a novel two-dimensional crystal monolayer \(\mathrm{TlP_5}\), which is dynamically and thermodynamically stable and possesses a direct band gap of 2.02 eV with high carrier mobilities (13960 \(\mathrm{cm^2\ V^{-1}s^{-1}}\) for electrons and 7560 \(\mathrm{cm^2\ V^{-1}s^{-1}}\) for holes), comparable to that of phosphorene. The band gap value and band characteristics of monolayer \(\mathrm{TlP_5}\) can be adjusted by biaxial and uniaxial strains, and excellent optical absorption over the visible-light range is predicted. These properties, especially for the balanced high mobilities for not only the electrons but also the holes, render monolayer \(\mathrm{TlP_5}\) an exciting functional material for future nanoelectronics and optoelectronic applications.