NIMTE OpenIR  > 2018专题
First-principles study on the electrical and thermal properties of the semiconducting Sc-3(CN)F-2 MXene
Luo, Kan; Zha, Xian-Hu; Zhou, Yuhong; Guo, Zhansheng; Lin, Cheng-Te; Huang, Qing; Zhou, Shenghu; Zhang, Ruifeng; Du, Shiyu
2018
Source PublicationRSC ADVANCES
Volume8Issue:40Pages:22452-22459
AbstractThe two-dimensional materials MXenes have recently attracted interest for their excellent performance from diverse perspectives indicated by experiments and theoretical calculations. For the application of MXenes in electronic devices, the exploration of semiconducting MXenes arouses particular interest. In this work, despite the metallic properties of Sc3C2F2 and Sc3N2F2, we find that Sc-3(CN)F-2 is a semiconductor with an indirect band gap of 1.18 eV, which is an expansion of the semiconducting family members of MXene. Using first-principles calculations, the electrical and thermal properties of the semiconducting Sc-3(CN)F-2 MXene are studied. The electron mobilities are determined to possess strong anisotropy, while the hole mobilities show isotropy, i.e. 1.348 x 10(3) cm(2) V-1 s(-1) along x, 0.319 x 10(3) cm(2) V-1 s(-1) along the y directions for electron mobilities, and 0.517 x 10(3) cm(2) V-1 s(-1) along x, 0.540 x 10(3) cm(2) V-1 s(-1) along the y directions for hole mobilities. The room-temperature thermal conductivity along the M direction is determined to be 123-283 W m(-1) K-1 with a flake length of 1-100 m. Besides, Sc-3(CN)F-2 presents a relatively high specific heat of 547 J kg(-1) K-1 and a low thermal expansion coefficient of 8.703 x 10(-6) K-1. Our findings suggest that the Sc-3(CN)F-2 MXene might be a candidate material in the design and application of 2D nanoelectronic devices.
KeywordTransition-metal Carbides Electronic-properties Carrier Mobility Monolayer Conductivity Storage Strain Oh Nitrides Sc2ct2
Subject AreaBiochemistry & Molecular Biology ; Pharmacology & Pharmacy
Language英语
Document Type期刊论文
Identifierhttp://ir.nimte.ac.cn/handle/174433/16893
Collection2018专题
Recommended Citation
GB/T 7714
Luo, Kan,Zha, Xian-Hu,Zhou, Yuhong,et al. First-principles study on the electrical and thermal properties of the semiconducting Sc-3(CN)F-2 MXene[J]. RSC ADVANCES,2018,8(40):22452-22459.
APA Luo, Kan.,Zha, Xian-Hu.,Zhou, Yuhong.,Guo, Zhansheng.,Lin, Cheng-Te.,...&Du, Shiyu.(2018).First-principles study on the electrical and thermal properties of the semiconducting Sc-3(CN)F-2 MXene.RSC ADVANCES,8(40),22452-22459.
MLA Luo, Kan,et al."First-principles study on the electrical and thermal properties of the semiconducting Sc-3(CN)F-2 MXene".RSC ADVANCES 8.40(2018):22452-22459.
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