Two-Dimensional TeB Structures with Anisotropic Carrier Mobility and Tunable Bandgap
Yukai Zhang,
Xin Qu,
Lihua Yang,
Xin Zhong,
Dandan Wang,
Jian Wang,
Baiyang Sun,
Chang Liu,
Jian Lv,
Jinghai Yang
Affiliations
Yukai Zhang
Key Laboratory of Functional Materials Physics and Chemistry of the Ministry of Education, College of Physics, Jilin Normal University, Changchun 130103, China
Xin Qu
Key Laboratory of Functional Materials Physics and Chemistry of the Ministry of Education, College of Physics, Jilin Normal University, Changchun 130103, China
Lihua Yang
Key Laboratory of Functional Materials Physics and Chemistry of the Ministry of Education, College of Physics, Jilin Normal University, Changchun 130103, China
Xin Zhong
Key Laboratory of Functional Materials Physics and Chemistry of the Ministry of Education, College of Physics, Jilin Normal University, Changchun 130103, China
Dandan Wang
Key Laboratory of Functional Materials Physics and Chemistry of the Ministry of Education, College of Physics, Jilin Normal University, Changchun 130103, China
Jian Wang
Key Laboratory of Functional Materials Physics and Chemistry of the Ministry of Education, College of Physics, Jilin Normal University, Changchun 130103, China
Baiyang Sun
Key Laboratory of Functional Materials Physics and Chemistry of the Ministry of Education, College of Physics, Jilin Normal University, Changchun 130103, China
Chang Liu
Key Laboratory of Functional Materials Physics and Chemistry of the Ministry of Education, College of Physics, Jilin Normal University, Changchun 130103, China
Jian Lv
International Center for Computational Method and Software, State Key Laboratory of Superhard Materials, College of Physics, Jilin University, Changchun 130012, China
Jinghai Yang
Key Laboratory of Functional Materials Physics and Chemistry of the Ministry of Education, College of Physics, Jilin Normal University, Changchun 130103, China
Two-dimensional (2D) semiconductors with desirable bandgaps and high carrier mobility have great potential in electronic and optoelectronic applications. In this work, we proposed α-TeB and β-TeB monolayers using density functional theory (DFT) combined with the particle swarm-intelligent global structure search method. The high dynamical and thermal stabilities of two TeB structures indicate high feasibility for experimental synthesis. The electronic structure calculations show that the two structures are indirect bandgap semiconductors with bandgaps of 2.3 and 2.1 eV, respectively. The hole mobility of the β-TeB sheet is up to 6.90 × 102 cm2 V−1 s−1. By reconstructing the two structures, we identified two new horizontal and lateral heterostructures, and the lateral heterostructure presents a direct band gap, indicating more probable applications could be further explored for TeB sheets.
