文献类型：期刊文献

英文题名：First-principles study on the electrical and thermal properties of the semiconducting Sc3(CN)F2 MXene

作者：Luo, Kan[1,2];Zha, Xian-Hu[2];Zhou, Yuhong[2];Guo, Zhansheng[3];Lin, Cheng-Te[4];Huang, Qing[2];Zhou, Shenghu[1];Zhang, Ruifeng[5];Du, Shiyu[2]

机构：[1]East China Univ Sci & Technol, Sch Chem Engn, Shanghai, Peoples R China;[2]Chinese Acad Sci, Ningbo Inst Mat Technol & Engn, Engn Lab Specialty Fibers & Nucl Energy Mat, Ningbo, Zhejiang, Peoples R China;[3]Shanghai Univ, Shanghai Inst Appl Math & Mech, Shanghai, Peoples R China;[4]Chinese Acad Sci, Ningbo Inst Mat Technol & Engn, Zhejiang Key Lab Marine Mat & Protect Technol, Key Lab Marine Mat & Related Technol, Ningbo, Zhejiang, Peoples R China;[5]Beihang Univ, Sch Mat Sci & Engn, Beijing, Peoples R China

年份：2018

卷号：8

期号：40

起止页码：22452

外文期刊名：RSC ADVANCES

收录：;EI(收录号：20182605382268);WOS:【SCI-EXPANDED(收录号:WOS:000436032200021)】；

基金：The present work was supported by the National Key Research and Development Program of China (No. 2016YFB0700100), the Ningbo Municipal Key Project (2014S10001), the National Natural Science Foundation of China (Grant No. 91226202 and 91426304), the "Strategic Priority Research Program" of the Chinese Academy of Sciences (Grant No. XDA02040105 and XDA03010305), the Key Research Program of Frontier Sciences, CAS (Grant No. QYZDB-SSW-JSC037), One Thousand Youth Talents plan, ITaP at Purdue University and the Special Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund (the second phase) (U1501501 to Juan Li and Aiguo Wu) for computing resources, the key technology of nuclear energy 2014 CAS Interdisciplinary Innovation Team, and the Major Project of the Ministry of Science and Technology of China (Grant No. 2015ZX06004-001).

语种：英文

外文关键词：Specific heat - Thermal conductivity - Electron mobility - Energy gap - Thermal expansion - Calculations

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.