SiC siligraphene: a novel SiC allotrope with wide tunable direct band gap and strong anisotropy
- 24 February 2021
- journal article
- research article
- Published by IOP Publishing in Journal of Physics D: Applied Physics
- Vol. 54 (22), 225102
- https://doi.org/10.1088/1361-6463/abe96a
Abstract
By employing ab initio evolutionary algorithm, we predict two novel metastable structures whose energies are just higher than g-SiC but lower than other two-dimensional SiC siligraphenes reported so far. One is composed of 4-6-8 C-Si rings named tho-SiC siligraphene and the other one is composed of 5-6-8 rings named pho-SiC siligraphene. They are almost equal in energy, but interestingly, our calculations demonstrate that tho-SiC siligraphene is a semiconductor like g-SiC, while pho-SiC siligraphene is a two-dimensional metal. Besides, different from g-SiC which is very easy to switch from a direct band gap to indirect band gap semiconductor and exhibits homogenous isotropy characteristic under biaxial strains, tho-SiC siligraphene keeps consistently direct band gap from 1.02 eV to 1.98 eV as the uniaxial strain increases from -9% to 9% and it shows strong anisotropic electronic structures. The obtained calculation results indicate that tho-SiC siligraphene may be a better candidate than g-SiC in the application of light-emitting devices in the future.Keywords
Funding Information
- Guangdong Natural Science Funds for Distinguished Young Scholar (Grant No. 2017B030306003)
- Natural Science Foundation of Guangdong, China (Grants No. 2020A1515011178)
- One-Hundred Young Talents Program of Guangdong University of Technology (Grant No. 220413293)
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