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, YS[1];Wang, YS[2]

机构：[1]North China Univ Water Resources & Elect Power, Coll Phys & Elect, Zhengzhou 450046, Henan, Peoples R China;[2]Henan Univ Econ & Law, Coll Comp & Informat Engn, Zhengzhou 450000, Henan, Peoples R China;[3]Zhengzhou Univ, Sch Phys & Engn, Int Joint Res Lab Quantum Funct Mat Henan, Zhengzhou 450001, Henan, Peoples R China;[4]Zhongyuan Univ Technol, Coll Sci, Zhengzhou 450007, Henan, Peoples R China

第一机构：North China Univ Water Resources & Elect Power, Coll Phys & Elect, Zhengzhou 450046, Henan, Peoples R China

通讯机构：[1]corresponding author), North China Univ Water Resources & Elect Power, Coll Phys & Elect, Zhengzhou 450046, Henan, Peoples R China;[2]corresponding author), Zhengzhou Univ, Sch Phys & Engn, Int Joint Res Lab Quantum Funct Mat Henan, Zhengzhou 450001, Henan, Peoples R 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：;WOS:【SCI-EXPANDED(收录号:WOS:000475455200017)】；

基金：The work was support by the National Natural Science Foundation of China (Grant No. 11404112, U1604131, 61841702), Funding scheme for young teachers in colleges and universities in Henan province (Grant No. 2017GGJS077).

语种：英文

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

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.