Theoretical Studies on the Electronic and Optical Properties of Honeycomb BC3 monolayer: A Promising Candidate for Metal-free Photocatalysts

Haijun Zhang; Yunlong Liao; Guang Yang; Xiaomeng Zhou

doi:10.1021/acsomega.8b01998

Theoretical Studies on the Electronic and Optical Properties of Honeycomb BC₃ monolayer: A Promising Candidate for Metal-free Photocatalysts

ACS Omega. 2018 Sep 5;3(9):10517-10525. doi: 10.1021/acsomega.8b01998. eCollection 2018 Sep 30.

Authors

Haijun Zhang^{1

2}, Yunlong Liao¹, Guang Yang³, Xiaomeng Zhou^{1

4}

Affiliations

¹ Center for Aircraft Fire and Emergency, Economics and Management College, Civil Aviation University of China, Tianjin 300300, P. R. China.
² School of Physics and Materials Science, Anhui University, Hefei 230601, P. R. China.
³ College of Energy and Environmental Engineering, Hebei University of Engineering, Handan 056038, Hebei Province, P. R. China.
⁴ College of Environmental Science and Engineering, Nankai University, Tianjin 300071, P. R. China.

Abstract

By employing first-principles computations and particle-swarm optimization calculations, we theoretically confirmed the honeycomb geometry of experimentally realized BC₃ sheet, which is constructed by the hexagonal carbon-ring fragments surrounded by six boron atoms and has pronounced thermodynamic stabilities. Remarkably, the computations also demonstrate the visible-light absorption, high carrier mobilities, and promising reduction and oxidation capacities of the BC₃ monolayer, indicating its efficient absorption of solar radiation, fast migration of electron and holes, and excellent capabilities of photoinduced carriers in a photocatalytic process, respectively. Additionally, its indirect band gap, spatially separated charge distributions, and great difference in mobilities of electrons and holes should lead to the restricted recombination of photoactivated e^--h⁺ pairs within BC₃ monolayer. All above-mentioned characteristics suggest that the honeycomb BC₃ monolayer should be a recommendable candidate for metal-free photocatalysts, which is worthy of further verifications and explorations in experimental studies.