1Computational Physics Laboratory, Institute of Opto-electronic Information Science and Technology, Yantai University, Yantai 264005 2Beijing National Laboratory for Condensed Matter Physics, and Institute of Physics, Chinese Academy of Sciences, Beijing 100190 3National Natural Science Foundation of China, Beijing 100085
Abstract：Previous calculations show that the two-dimensional (2D) silicon carbide (SiC) honeycomb structure is a structurally stable monolayer. Following this, we investigate the electronic properties of the hydrogen and fluorine functionalized SiC monolayer by first-principles calculations. Our results show that the functionalized monolayer becomes metallic after semi-hydrogenation or semi-fluorination, while the semiconducting properties are obtained by the full functionalization. Compared with the bare SiC monolayer, the band gap of the fully hydrogenated system is increased, in comparison with the decrease of the gap in the fully fluorinated case. As a result, the band gap can be tuned from 0.73 to 4.14 eV by the functionalization. In addition to the metal–semiconductor transition, hydrogenation and functionalization also realize a direct-indirect semiconducting transition in the 2D SiC monolayer. These results provide theoretical guidance for design of photoelectric devices based on the SiC monolayer.
(Ab initio calculations of adsorbate structure and reactions)
引用本文:
. [J]. 中国物理快报, 2017, 34(1): 17302-017302.
Yu-Feng An, Zhen-Hong Dai, Yin-Chang Zhao, Chao Lian, Zhao-Qing Liu. Band Gap Adjustment of SiC Honeycomb Structure through Hydrogenation and Fluorination. Chin. Phys. Lett., 2017, 34(1): 17302-017302.
2017, Vol. 34 
