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表面吸附对单层黑磷砷结构、电子性质和磁性调控的第一性原理研究
刘 鑫, 倪宇翔, 王红艳, 王 辉*
西南交通大学物理科学与技术学院,成都 611756
摘要:
基于第一性原理,系统研究了11种不同原子吸附在单层AsP上的几何结构、吸附能、磁矩和电子结构性质. 使用的吸附原子包括轻质非金属(C、N、O)原子,第三周期金属原子(Na、Mg、Al)和过渡金属原子(Ti、V、Cr、Mn和Fe). 研究结果表明,吸附原子引起了AsP多样的结构、磁性和电子性质改变. AsP与所研究的吸附原子都能紧密结合,并且所有系统的吸附能都比吸附原子在石墨烯、SiC、BN以及MoS2上的吸附能强得多. AsP的半导体特性受到吸附原子的影响,其可以诱导产生中间能隙态或引起n型掺杂. 此外,表面吸附产生了不同的自旋电子特性,具体而言,吸附N、Ti和Fe的AsP成为双极半导体;Mn修饰的AsP成为双极自旋无间隙半导体.
关键词:  单层磷砷,吸附,磁性,电子结构,自旋极化
DOI:10.1063/1674-0068/cjcp1907136
分类号:
基金项目:
Tuning Structural, Electronic, and Magnetic Properties of Black-AsP Monolayer by Adatom Adsorptions: A First Principles Study
Xin Liu, Yu-xiang Ni, Hong-yan Wang, Hui Wang*
School of Physical Science and Technology, Key Laboratory of Advanced Technologies of Materials, Ministry of Education of China, Southwest Jiaotong University, Chengdu 611756, China
Abstract:
Black Arsenic-phosphorus (AsP) monolayer is a novel two-dimensional nanomaterial with the characteristics of modest direct bandgap and superhigh carrier mobility. However, little is known about how the surface adsorption affects the property of AsP monolayer. Motivated by this, we researched systematically the geometry, adsorption energy, magnetic moment and electronic structure of 11 different adatoms adsorbed on AsP monolayer using first-principles calculations. The adatoms used in this study include light nonmetallic (C, N, O) adatoms, period-3 metal (Na, Mg, Al) adatoms, and transition-metal (Ti, V, Cr, Mn, and Fe) adatoms. The adatoms cause an abundant variety of structural, magnetic and electronic properties. This study shows that AsP binds strongly with all adatoms under study and the adsorption energies in all systems are much stronger than that on graphene, SiC, BN, or MoS2. The semiconductor property of AsP is a ected by the introduction of adsorbed atoms, which can induce mid-gap states or cause n-type doping. Moreover, the adatom adsorptions cause various spintronic characteristics: N-, Ti-, and Fe-adsorbed AsP become bipolar semiconductors, while the Mn-decorated AsP becomes a bipolar spin-gapless semiconductor. Our results suggest that atomic adsorption on AsP monolayers has potential application in the field of nanoelectronics and spintronics.
Key words:  AsP monolayer, Adsorption, Magnetism, Electronic property, Spin polariza-tion
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