刘鑫; 倪宇翔; 王红艳; 王辉

doi:10.1063/1674-0068/cjcp1907136

Tuning Structural, Electronic, and Magnetic Properties of Black-AsP Monolayer by Adatom Adsorptions: A First Principles Study

doi: 10.1063/1674-0068/cjcp1907136

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Corresponding author: Wang Hui.E-mail: wanghui@swjtu.edu.cn

摘要

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MoS\begin{document}$ _2 $\end{document}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.
- 单层磷砷 /
- 吸附 /
- 磁性 /
- 电子结构 /
- 自旋极化
- AsP monolayer /
- Adsorption /
- Magnetism /
- Electronic property /
- Spin polarization

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Figure 1. (a) Illustration of top and side view of AsP monolayer. (b) Electronic band structure of pristine AsP

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Figure 2. Typical adatom adsorption sites on AsP monolayer: (a) H, (b) B, (c) T$ _{\rm{P}} $, and (d) T$ _{\rm{As}} $

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Figure 3. The charge density difference of single (a) C, (b) N, and (c) O adsorbed on the AsP monolayer; the band structure of (d) C-, (e) N-, and (f) O-adsorbed AsP; the PDOS of (g) C-, (h) N-, and (i) O-adsorbed AsP.

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Figure 4. The charge density difference of single (a) Na, (b) Mg, and (c) Al adsorbed on the AsP monolayer; the band structure of (d) Na-, (e) Mg-, and (f) Al-adsorbed AsP; the PDOS of (g) Na-, (h) Mg-, and (i) Al-adsorbed AsP.

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Figure 5. The charge density difference of single (a) Ti, (b) V, (c) Cr, (d) Mn, (e) Fe adsorbed on the AsP monolayer.

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Figure 6. The band structure of (a) Ti-, (b) V-, (c) Cr-, (d) Mn-, (e) Fe- adsorbed AsP; the PDOS of (f) Ti-, (g) V-, (h) Cr-, (i) Mn-, and (j) Fe-adsorbed AsP.

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Table Ⅰ. Calculated structural and magnetic properties for single atoms adsorbed on (2×3 supercell) AsP at the most favorable adsorption sites:

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