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

doi:10.3390/molecules26216404

Two-Dimensional TeB Structures with Anisotropic Carrier Mobility and Tunable Bandgap

Molecules. 2021 Oct 23;26(21):6404. doi: 10.3390/molecules26216404.

Authors

Yukai Zhang^{1

2}, Xin Qu^{1

2

3

4}, Lihua Yang^{1

2}, Xin Zhong^{1

2}, Dandan Wang^{1

2}, Jian Wang^{1

2}, Baiyang Sun^{1

2}, Chang Liu^{1

2}, Jian Lv^{3

4}, Jinghai Yang^{1

2}

Affiliations

¹ Key Laboratory of Functional Materials Physics and Chemistry of the Ministry of Education, College of Physics, Jilin Normal University, Changchun 130103, China.
² Key Laboratory of Preparation and Application of Environmental Friendly Materials, College of Physics, Jilin Normal University, Changchun 130103, China.
³ International Center for Computational Method and Software, State Key Laboratory of Superhard Materials, College of Physics, Jilin University, Changchun 130012, China.
⁴ Key Laboratory of Physics and Technology for Advanced Batteries (Ministry of Education), College of Physics, Jilin University, Changchun 130012, China.

Abstract

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.

Keywords: carrier mobility; density functional theory; horizonal or lateral heterostructures; two-dimensional TeB structures.