期刊
RSC ADVANCES
卷 8, 期 40, 页码 22452-22459出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c8ra03424a
关键词
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资金
- National Key Research and Development Program of China [2016YFB0700100]
- Ningbo Municipal Key Project [2014S10001]
- National Natural Science Foundation of China [91226202, 91426304]
- Strategic Priority Research Program of the Chinese Academy of Sciences [XDA02040105, XDA03010305]
- Key Research Program of Frontier Sciences, CAS [QYZDB-SSW-JSC037]
- One Thousand Youth Talents plan, ITaP at Purdue University
- Special Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund (the second phase) [U1501501]
- key technology of nuclear energy 2014 CAS Interdisciplinary Innovation Team
- Major Project of the Ministry of Science and Technology of China [2015ZX06004-001]
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.
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