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

Yusheng Wang; Xiaoyan Song; Nahong Song; Tianjie Zhang; Xiaohui Yang; Weifen Jiang; Jianjun Wang

doi:10.1039/c9ra03547h

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

RSC Adv. 2019 Jun 20;9(34):19418-19428. doi: 10.1039/c9ra03547h. eCollection 2019 Jun 19.

Authors

Yusheng Wang^{1

2}, Xiaoyan Song¹, Nahong Song^{3

2}, Tianjie Zhang¹, Xiaohui Yang¹, Weifen Jiang¹, Jianjun Wang⁴

Affiliations

¹ College of Physics and Electronics, North China University of Water Resources and Electric Power Zhengzhou Henan 450046 China wangyusheng@ncwu.edu.cn.
² International Joint Research Laboratory for Quantum Functional Materials of Henan, School of Physics and Engineering, Zhengzhou University Zhengzhou 450001 China.
³ College of Computer and Information Engineering, Henan University of Economics and Law Zhengzhou Henan 450000 China.
⁴ 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.