Zheng Changdong, Jiang Ke, Yao Kailun, Zhu Sicong, Wu Kaiming
The State Key Laboratory for Refractories and Metallurgy, Hubei Province Key Laboratory of Systems Science in Metallurgical Process, Collaborative Innovation Center for Advanced Steels, International Research Institute for Steel Technology, Wuhan University of Science and Technology, Wuhan 430081, China.
Wuhan National High Magnetic Field Center and School of Physics, Huazhong University of Science and Technology, Wuhan 430074, China.
Phys Chem Chem Phys. 2021 Nov 10;23(43):24570-24578. doi: 10.1039/d1cp02583j.
Recently, a new two-dimensional nonmagnetic semiconductor material, black arsenic-phosphorus (bAsP), has gained great research attention for experimental and theoretical works owing to its excellent physical properties. The present work attempted to investigate the electromagnetic properties of three 1 : 1 bAsP structures (bAsP-1, bAsP-2, and bAsP-3) substituted with transition metals (TM) by using first principles. Among these substituted bAsP systems, V substitutes P of bAsP-1, Ni substitutes As of bAsP-1, Mn substitutes P of bAsP-2, Fe substitutes As of bAsP-2 and Mn substitutes P of bAsP-3 and these are found to be half-metals. Among them, the system where Ni substitutes As of the bAsP-1 shows the largest binding energy and is the most stable structure. The system where one Ni atom substitutes As of bAsP-1 (As_Ni) and the system where two Ni atoms substitute As of bAsP-1 (2As_2Ni) are selected to develop magnetic tunnel junctions where it is found that the increase in the concentration of Ni in the electrodes increases the spin polarized current. More interestingly, a perfect spin filtering effect with 100% spin polarization and tunnel magnetoresistance of above 10% can be obtained in the one Ni substituted-system (As_Ni) and two Ni-substituted system (2As_2Ni). The negative differential resistance ratio is as high as 3.2 × 10% when the voltage is 0.5 V in the parallel spin configuration of As_Ni. The present research displays that the TM-substituted bAsP structure can be used in the fabrication of spintronic devices.
最近，一种新型二维非磁性半导体材料——黑砷磷（bAsP），因其优异的物理性能在实验和理论研究中受到了广泛关注。本工作试图通过第一性原理研究三种用过渡金属（TM）取代的1 : 1 bAsP结构（bAsP - 1、bAsP - 2和bAsP - 3）的电磁特性。在这些取代的bAsP体系中，V取代bAsP - 1中的P，Ni取代bAsP - 1中的As，Mn取代bAsP - 2中的P，Fe取代bAsP - 2中的As，Mn取代bAsP - 3中的P，这些被发现是半金属。其中，Ni取代bAsP - 1中As的体系显示出最大的结合能，是最稳定的结构。选择一个Ni原子取代bAsP - 1中As的体系（As_Ni）和两个Ni原子取代bAsP - 1中As的体系（2As_2Ni）来开发磁隧道结，发现电极中Ni浓度的增加会增加自旋极化电流。更有趣的是，在一个Ni取代体系（As_Ni）和两个Ni取代体系（2As_2Ni）中可以获得100%自旋极化和高于10%的隧道磁电阻的完美自旋过滤效应。在As_Ni的平行自旋配置中，当电压为0.5 V时，负微分电阻比高达3.2×10%。本研究表明，TM取代的bAsP结构可用于自旋电子器件的制造。
