文献类型：期刊文献

英文题名：First-principles study of magnetism in some novel MXene materials

作者：Luo, Kan[1,2];Zha, Xian-Hu[3];Huang, Qing[2];Lin, Cheng-Te[4];Yang, Minghui[2];Zhou, Shenghu[1];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 Adv Energy Mat, Ningbo, Zhejiang, Peoples R China;[3]Peng Cheng Lab, Ctr Quantum Comp, Shenzhen, Peoples R China;[4]Chinese Acad Sci, Ningbo Inst Mat Engn & Technol, Zhejiang Key Lab Marine Mat & Protect Technol, Key Lab Marine Mat & Related Technol, Ningbo, Zhejiang, Peoples R China

年份：2020

卷号：10

期号：72

起止页码：44430

外文期刊名：RSC ADVANCES

收录：;EI(收录号：20205209679231);WOS:【SCI-EXPANDED(收录号:WOS:000599804300048)】；

基金：The authors acknowledge the financial support from the National Key Research and Development Program of China (Grant No. 2016YFB0700100), Zhejiang Province Key Research and Development Program (Grant No. 2019C01060), National Natural Science Foundation of China (Grant No. 21875271), Zhejiang Provincial Natural Science Foundation of China (Grant No. LR16B030001 and LY19B030003), the project of the key technology for virtue reactors from NPIC, Key Research Program of Frontier Sciences, CAS (Grant No. QYZDB-SSW-JSC037), K. C. Wong Education Foundation (rczx0800), and the Foundation of State Key Laboratory of Coal Conversion (Grant No. J18-19-301).

语种：英文

外文关键词：Magnetism - Ground state - Electronic properties - Energy gap - Stability - Intelligent systems - Monte Carlo methods

摘要：Magnetic two-dimensional materials have gained considerable attention in recent years due to their special topologies and promising applications in electronic and spintronic devices. As a new family of two-dimensional materials, MXene materials may have unusual magnetic properties. In this work, the structural stabilities and electronic properties of 1H and 1T type pristine M2C (M = Sc, Ti, Fe, Co, Ni, Cu, Zn) MXenes with different magnetic configurations were calculated and compared. The critical temperatures of the magnetic MXenes were evaluated through Monte Carlo simulations using the spin-exchange coupling parameters. The results suggest that the ground-state 1T-Ti2C and 1T-Fe2C, 1H-Co2C MXenes are antiferromagnetic or ferromagnetic materials with high Neel or Curie temperatures. Different from the other pristine M2C MXenes with metallic properties, indirect band gaps were found for the 1T-Ti2C and 1T-Ni2C MXenes, which may be useful for their application in information storage or sensors. The findings are expected to promote the development of novel devices based on MXenes and their magnetic properties.