First-principles study on the electrical and thermal properties of the semiconducting Sc-3(CN)F-2 MXene
文献类型：期刊论文
| 作者 | Zhang, Ruifeng; Luo, Kan; Zha, Xian-Hu; Zhou, Yuhong; Guo, Zhansheng; Lin, Cheng-Te; Huang, Qing; Zhou, Shenghu; Du, Shiyu |
| 刊名 | RSC ADVANCES
 |
| 出版日期 | 2018 |
| 卷号 | 8期号:40页码:22452-22459 |
| 关键词 | Transition-metal Carbides Electronic-properties Carrier Mobility Monolayer Conductivity Storage Strain Oh Nitrides Sc2ct2 |
| 英文摘要 | The 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. |
| 学科主题 | Biochemistry & Molecular Biology ; Pharmacology & Pharmacy |
| 语种 | 英语 |
| 公开日期 | 2018-12-04 |
| 源URL | [http://ir.nimte.ac.cn/handle/174433/16893]  |
| 专题 | 2018专题 |
| 推荐引用方式 GB/T 7714 | Zhang, Ruifeng,Luo, Kan,Zha, Xian-Hu,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 | Zhang, Ruifeng.,Luo, Kan.,Zha, Xian-Hu.,Zhou, Yuhong.,Guo, Zhansheng.,...&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 | Zhang, Ruifeng,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. |
入库方式： OAI收割
来源：宁波材料技术与工程研究所
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