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Fabricating van der Waals Heterostructures with Precise Rotational Alignment
Published on: July 5, 2019
Electronic and magnetic properties of a black phosphorene/Tl2S heterostructure with transition metal atom
Yusheng Wang1,2, Xiaoyan Song1, Nahong Song3,2
1College of Physics and Electronics, North China University of Water Resources and Electric Power Zhengzhou Henan 450046 China wangyusheng@ncwu.edu.cn.
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.
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