VI族元素修饰对二维AlN电子性质影响的第一性原理研究

人工晶体学报 ›› 2024, Vol. 53 ›› Issue (9): 1620-1628.

VI族元素修饰对二维AlN电子性质影响的第一性原理研究

莫秋燕¹, 欧满琳², 张颂², 荆涛², 吴家隐³

1.凯里学院大数据工程学院,凯里 556011;
2.凯里学院理学院,凯里 556011;
3.广东开放大学(广东理工职业学院)工程技术学院,广州 510091

收稿日期:2024-03-30 出版日期:2024-09-15 发布日期:2024-09-19
通信作者: 欧满琳,高级实验师。E-mail:280804222@qq.com; 吴家隐,博士,副教授。E-mail:jiayinwu@foxmail.com
作者简介:莫秋燕(1985—),女,广西壮族自治区人,硕士研究生。E-mail:103047249@qq.com
基金资助:
凯里学院微纳与智能制造教育部工程研究中心重点研究方向项目(2024WZG09);黔东南州科技计划(〔2022〕08);广东省普通高校重点科研平台和科研项目(2023ZDZX1069)

First-Principles Study on the Effect of VI Group Elements Modification on the Electronic Properties of Two-Dimensional AlN

MO Qiuyan¹, OU Manlin², ZHANG Song², JING Tao², WU Jiayin³

1. Big Data Engineering College, Kaili University, Kaili 556011, China;
2. School of Science, Kaili University, Kaili 556011, China;
3. Department of Engineering Technology, Guangdong Polytechnic Institute, Guangdong Open University, Guangzhou 510091, China

Received:2024-03-30 Online:2024-09-15 Published:2024-09-19

摘要/Abstract

摘要： 采用密度泛函理论的第一性原理计算方法,研究了VI族元素(O、S、Se、Te)修饰对二维AlN电子性质的影响。计算结果表明,O修饰后,二维AlN体系的能带发生劈裂,从而转变为磁性材料;S、Se和Te修饰后,二维AlN电子态密度曲线自旋向上和自旋向下完全对称,形成了非磁性结构。从态密度图可以看出,费米能级附近的态密度主要由修饰原子的p态电子和N原子的p态电子贡献,导带底部逐渐向低能区移动,导致二维AlN的吸收波长阈值从紫外线区域向可见光移动。因此,修饰的二维AlN光催化效率提高,并有应用于可见光响应的光电子和自旋电子器件的可能。

关键词: 二维AlN, VI族元素, 修饰, 第一性原理, 电子结构, 磁性

Abstract: Effect of VI group elements (O, S, Se, Te) modification on the electronic properties of two-dimensional AlN were investigated by first-principles calculation method using density functional theory. The calculation results indicate that after O modification, the energy bands of the two-dimensional AlN system undergo splitting, thereby transforming into magnetic materials. After modification with S, Se and Te, the electron density of states curves of the two-dimensional AlN exhibit complete spin up and spin down symmetry, forming a non-magnetic structure. From the density of states graph, it can be seen that the density of states near the Fermi level is mainly contributed by the p-state electrons of the modified atom and the p-state electrons of the N atom. The bottom of the conduction band gradually moves towards the lower energy region, causing the absorption wavelength threshold of two-dimensional AlN to shift from the ultraviolet region to visible light. Therefore, the modified two-dimensional AlN improves its photocatalytic efficiency and has the potential to be used in the visible light responsive optoelectronic and spin electronic devices.

Key words: two-dimensional AlN, VI group element, modification, first-principle, electronic structure, magnetic

中图分类号:

O469

莫秋燕, 欧满琳, 张颂, 荆涛, 吴家隐. VI族元素修饰对二维AlN电子性质影响的第一性原理研究[J]. 人工晶体学报, 2024, 53(9): 1620-1628.

MO Qiuyan, OU Manlin, ZHANG Song, JING Tao, WU Jiayin. First-Principles Study on the Effect of VI Group Elements Modification on the Electronic Properties of Two-Dimensional AlN[J]. JOURNAL OF SYNTHETIC CRYSTALS, 2024, 53(9): 1620-1628.

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