文献类型：期刊文献

英文题名：Electronic and magnetic properties of a black phosphorene/Tl2S heterostructure with transition metal atom intercalation: A first-principles study

作者：Wang, Yusheng[1,3]; Song, Xiaoyan[1]; Song, Nahong[2,3]; Zhang, Tianjie[1]; Yang, Xiaohui[1]; Jiang, Weifen[1]; Wang, Jianjun[4]

第一作者：Wang, Yusheng

通讯作者：Wang, Yusheng

机构：[1] College of Physics and Electronics, North China University of Water Resources and Electric Power, Zhengzhou Henan, 450046, China; [2] College of Computer and Information Engineering, Henan University of Economics and Law, Zhengzhou Henan, 450000, China; [3] International Joint Research Laboratory for Quantum Functional Materials of Henan, School of Physics and Engineering, Zhengzhou University, Zhengzhou, 450001, China; [4] College of Science, Zhongyuan University of Technology, Zhengzhou, 450007, China

第一机构：College of Physics and Electronics, North China University of Water Resources and Electric Power, Zhengzhou Henan, 450046, China

通讯机构：[1]College of Physics and Electronics, North China University of Water Resources and Electric Power, Zhengzhou Henan, 450046, China

年份：2019

卷号：9

期号：34

起止页码：19418-19428

外文期刊名：RSC Advances

收录：EI(收录号：20192707139198);Scopus(收录号：2-s2.0-85068214112)

语种：英文

外文关键词：Magnetic properties - Magnetic semiconductors - Van der Waals forces - Ground state - Transition metals - Energy gap - Calculations - Density functional theory - Heterojunctions

摘要：Using density functional theory calculations, the structural, electronic and magnetic properties of a black phosphorene/Tl2S heterostructure (BP/Tl2S) and the BP/Tl2S intercalated with transition metal atoms (TMs) have been detailed investigated. It is demonstrated that the BP/Tl2S is a type-I van der Waals (vdW) heterostructure with an indirect band gap of approximately 0.79 eV. The BP/Tl2S experiences a transition from type-I to type-II when various strains are applied. In addition, the BP/Tl2S intercalated with TMs (TM-BP/Tl2S) exhibits various kinds of meaningful electronic and magnetic properties. Several TM-BP/Tl2S systems are still non-magnetic ground states and six TM-BP/Tl2S (Ti-, V-, Cr-, Mn-, Fe-, Tc-) systems are ferromagnetic. Interestingly, three TM-BP/Tl2S (V-, Cr-, Mn-) systems display half-metallic character. The Fe-BP/Tl2S and Tc-BP/Tl2S are dilute magnetic semiconductors (DMSs), while TM-BP/Tl2S (Mo-, Pd-, Ni-) systems are semiconductors. The other TM-BP/Tl2S systems become metals. These results may open a new avenue for application of the BP/Tl2S in future spintronic and electronic devices. ? 2019 The Royal Society of Chemistry.