VA族元素修饰对二维AlN电磁性质调控的理论研究  

Theoretical study on the regulation of two-dimensional AlN electronic and magnetic properties by VA group element modification

作　　者：莫秋燕 陈广萍[2] 张颂[2] 荆涛[2] 吴家隐 MO Qiu-Yan;CHEN Guang-Ping;ZHANG Song;JING Tao;WU Jia-Yin(Big Data Engineering College,Kaili University,Kaili 556000,China;School of Science,Kaili University,Kaili 556000,China;Department of Engineering Technology,Guangdong Polytechnic Institute,Guangdong Open University,Guangzhou 510091,China)

机构地区：[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

出　　处：《原子与分子物理学报》2025年第6期159-166,共8页Journal of Atomic and Molecular Physics

基　　金：凯里学院校级规划课题(2022ZD05);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)。

摘　　要：采用基于密度泛函理论的第一性原理计算方法,研究了VA族元素(N、P、As、Sb、Bi)对二维AlN电磁性质的影响.研究发现,VA族元素修饰后,二维AlN的能带结构发生显著劈裂,表明体系转变为磁性材料.同时,导带底部向低能量区域移动,使得二维AlN的吸收阈值从紫外线区域扩展至可见光区域.因此,VA族元素的修饰显著调控了二维AlN的电子结构和磁性,为实现可见光响应的光电子和自旋电子器件提供了新思路和可能性.The first principles calculation method based on density functional theory was used to study the influence of VA group elements(N,P,As,Sb,Bi)on the electronic and magnetic properties of two-dimensional AlN.Research has found that after modification with VA group elements,the band structure of two-dimensional AlN undergoes significant cleavage,indicating a transformation of the system into a magnetic material.At the same time,the bottom of the conduction band moves towards the low-energy region,causing the absorption threshold of two-dimensional AlN to expand from the ultraviolet region to the visible light region.Therefore,the modification of VA group elements significantly regulates the electronic structure and magnetism of two-dimensional AlN,providing new ideas and possibilities for achieving visible light responsive optoelectronic and spin electronic devices.

关 键 词：二维AlN 第一性原理 修饰 电子结构 

分 类 号：O472[理学—半导体物理]