单层MXene纳米片Ti2N电磁特性的过渡金属(Sc、V、Zr)掺杂效应

人工晶体学报 ›› 2022, Vol. 51 ›› Issue (1): 92-97.

单层MXene纳米片Ti₂N电磁特性的过渡金属(Sc、V、Zr)掺杂效应

周庭艳¹, 赵敏¹, 杨昆², 贾维海¹, 黄海深¹, 吴波¹

1.遵义师范学院物理与电子科学学院,遵义 563006;
2.贵州师范大学物理与电子科学学院,贵阳 550025

收稿日期:2021-09-22 出版日期:2022-01-15 发布日期:2022-02-09
通讯作者: 吴波,博士,教授。E-mail:fqwubo@163.com
作者简介:周庭艳(1988—),女,贵州省人,硕士研究生。E-mail:18285217512@163.com
基金资助:
贵州教育厅创新群体重大研究项目(黔教合KY字[2020]025);遵义市青年科技人才项目(遵优青科[2018]7);遵义市校联合资金青年成长项目(遵市科合HZ字(2021)211号 );贵州省研究生科研基金(黔教合YJSCXJH[2019]042);贵州省普通高等学校科技拔尖人才项目(黔教合KY字[2020]037);贵州省高校洁净能源材料与器件特色重点实验室(黔教合KY字[2019]055);贵州省科技厅一般项目(黔科合基础-ZK[2021]一般029)

Transition Metal (Sc, V, Zr) Doping Effects on the Electromagnetic Properties of Ti₂N Monolayer MXene Nanosheet

ZHOU Tingyan¹, ZHAO Min¹, YANG Kun², JIA Weihai¹, HUANG Haishen¹, WU Bo¹

1. School of Physics and Electronic Science, Zunyi Normal University, Zunyi 563006, China;
2. School of Physics and Electronic Science, Guizhou Normal University, Guiyang 550025, China

Received:2021-09-22 Online:2022-01-15 Published:2022-02-09

摘要/Abstract

摘要： 二维材料MXene纳米片由于具有较大的比表面积和较高的电子迁移率而受到广泛的关注。本文采用基于密度泛函理论的第一性原理计算,对单层MXene纳米片Ti₂N电磁特性的过渡金属(Sc、V、Zr)掺杂效应进行了系统研究。结果表明,所有过渡金属掺杂体系结合能均为负值,结构均稳定;其中Ti₂N-Sc体系的形成能为-2.242 eV,结构更易形成,且保持稳定;掺杂后Ti₂N-Sc、Ti₂N-Zr体系磁矩增大;此外,Ti₂N-Sc体系中保留了较高的自旋极化率,达到84.9%,可预测该体系在自旋电子学中具有潜在的应用价值。

关键词: MXene纳米片, 第一性原理, Ti₂N, 电磁特性, 过渡金属, 掺杂, 自旋极化率, Ti₂N-Sc

Abstract: Two-dimensional MXene nanosheets have attracted much attention due to its large surface area ratio and high electron mobility. The effects of transition metal (Sc, V, Zr) doping on the electromagnetic properties of Ti₂N monolayer MXene nanosheet were studied systematically by first-principles calculation. The results show that the binding energies of all transition-metal-doped systems are negative and the structures are stable. The formation energy of the Ti₂N-Sc system is -2.242 eV, and the structure is easy to form. The magnetic moments of Ti₂N-Sc and Ti₂N-Zr systems increase after doping. In addition, the Ti₂N-Sc system retains a high spin polarization rate of 84.9%, which can be a potential candidate for spintronic applications.

Key words: MXene nanosheet, first-principle, Ti₂N, electromagnetic property, transition metal, doping, spin polarization rate, Ti₂N-Sc

中图分类号:

O737

周庭艳, 赵敏, 杨昆, 贾维海, 黄海深, 吴波. 单层MXene纳米片Ti₂N电磁特性的过渡金属(Sc、V、Zr)掺杂效应[J]. 人工晶体学报, 2022, 51(1): 92-97.

ZHOU Tingyan, ZHAO Min, YANG Kun, JIA Weihai, HUANG Haishen, WU Bo. Transition Metal (Sc, V, Zr) Doping Effects on the Electromagnetic Properties of Ti₂N Monolayer MXene Nanosheet[J]. JOURNAL OF SYNTHETIC CRYSTALS, 2022, 51(1): 92-97.

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单层MXene纳米片Ti₂N电磁特性的过渡金属(Sc、V、Zr)掺杂效应

Transition Metal (Sc, V, Zr) Doping Effects on the Electromagnetic Properties of Ti₂N Monolayer MXene Nanosheet

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