Wang Yusheng, Song Xiaoyan, Song Nahong, Zhang Tianjie, Yang Xiaohui, Jiang Weifen, Wang Jianjun
College of Physics and Electronics, North China University of Water Resources and Electric Power Zhengzhou Henan 450046 China
International Joint Research Laboratory for Quantum Functional Materials of Henan, School of Physics and Engineering, Zhengzhou University Zhengzhou 450001 China.
RSC Adv. 2019 Jun 20;9(34):19418-19428. doi: 10.1039/c9ra03547h. eCollection 2019 Jun 19.
Using density functional theory calculations, the structural, electronic and magnetic properties of a black phosphorene/TlS heterostructure (BP/TlS) and the BP/TlS intercalated with transition metal atoms (TMs) have been detailed investigated. It is demonstrated that the BP/TlS is a type-I van der Waals (vdW) heterostructure with an indirect band gap of approximately 0.79 eV. The BP/TlS experiences a transition from type-I to type-II when various strains are applied. In addition, the BP/TlS intercalated with TMs (TM-BP/TlS) exhibits various kinds of meaningful electronic and magnetic properties. Several TM-BP/TlS systems are still non-magnetic ground states and six TM-BP/TlS (Ti-, V-, Cr-, Mn-, Fe-, Tc-) systems are ferromagnetic. Interestingly, three TM-BP/TlS (V-, Cr-, Mn-) systems display half-metallic character. The Fe-BP/TlS and Tc-BP/TlS are dilute magnetic semiconductors (DMSs), while TM-BP/TlS (Mo-, Pd-, Ni-) systems are semiconductors. The other TM-BP/TlS systems become metals. These results may open a new avenue for application of the BP/TlS in future spintronic and electronic devices.
利用密度泛函理论计算，对黑磷烯/TlS异质结构（BP/TlS）以及插入过渡金属原子（TMs）的BP/TlS的结构、电子和磁性进行了详细研究。结果表明，BP/TlS是一种I型范德华（vdW）异质结构，间接带隙约为0.79 eV。施加各种应变时，BP/TlS会经历从I型到II型的转变。此外，插入TMs的BP/TlS（TM-BP/TlS）表现出各种有意义的电子和磁性。几个TM-BP/TlS系统仍为非磁性基态，六个TM-BP/TlS（Ti-、V-、Cr-、Mn-、Fe-、Tc-）系统为铁磁性。有趣的是，三个TM-BP/TlS（V-、Cr-、Mn-）系统表现出半金属特性。Fe-BP/TlS和Tc-BP/TlS是稀磁半导体（DMSs），而TM-BP/TlS（Mo-、Pd-、Ni-）系统是半导体。其他TM-BP/TlS系统变成金属。这些结果可能为BP/TlS在未来自旋电子和电子器件中的应用开辟一条新途径。
