B2S3monolayer: a two-dimensional direct-gap semiconductor with tunable band-gap and high carrier mobility

Yungeng Zhang; Yaxuan Wu; Chao Jin; Fengzhu Ren; Bing Wang

doi:10.1088/1361-6528/ac1d07

B₂S₃monolayer: a two-dimensional direct-gap semiconductor with tunable band-gap and high carrier mobility

Nanotechnology. 2021 Sep 2;32(47). doi: 10.1088/1361-6528/ac1d07.

Authors

Yungeng Zhang¹, Yaxuan Wu¹, Chao Jin¹, Fengzhu Ren^{1

2}, Bing Wang^{1

2}

Affiliations

¹ Institute for Computational Materials Science, School of Physics and Electronics, Henan University, Kaifeng 475004, People's Republic of China.
² International Joint Research Laboratory of New Energy Materials and Devices of Henan Province, Kaifeng 475004, People's Republic of China.

PMID: 34384072
DOI: 10.1088/1361-6528/ac1d07

Abstract

Atomically two-dimensional materials with direct band-gap and high carrier mobility are highly desirable due to their promising applications in electronic devices. Here, on the basis ofab initiocalculations and global particle-swarm optimization method, we predict the B₂S₃monolayer as a new semiconductor with favorable functional properties. The B₂S₃monolayer possesses a high electron mobility of 553 cm²V^-1s^-1and a direct band-gap of 1.85 eV. The direct band-gap can be manipulated under biaxial strain. Furthermore, B₂S₃monolayer can absorb sunlight efficiently in the entire range of the visible light spectrum. Besides, this monolayer holds good dynamical, thermal, and mechanical stabilities. All the desired properties render B₂S₃monolayer a promising candidate for future applications in high-speed (opto)electronic devices.

Keywords: carrier mobility; density-functional theory; direct band-gap; two-dimensional materials.