Electronic and magnetic properties of a black phosphorene/Tl2S heterostructure with transition metal atom intercalation: a first-principles study |
| |
Authors: | Yusheng Wang Xiaoyan Song Nahong Song Tianjie Zhang Xiaohui Yang Weifen Jiang Jianjun Wang |
| |
Affiliation: | College of Physics and Electronics, North China University of Water Resources and Electric Power, Zhengzhou Henan 450046 China.; College of Computer and Information Engineering, Henan University of Economics and Law, Zhengzhou Henan 450000 China ; International Joint Research Laboratory for Quantum Functional Materials of Henan, School of Physics and Engineering, Zhengzhou University, Zhengzhou 450001 China ; College of Science, Zhongyuan University of Technology, Zhengzhou 450007 China |
| |
Abstract: | 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.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. |
| |
Keywords: | |
|
|