摘要
利用密度泛函理论,研究了Si修饰AlN单层的电子结构及光学特性。计算结果发现,Si修饰会在费米能级附近产生了新的杂质能级,导致禁带宽度从2.894 eV降低到0.944 eV,使得价带电子更容易跃迁到导带。同时,Si修饰还使得AlN单层的能带出现自旋劈裂,电子态密度曲线自旋向上和自旋向下不对称,表明体系由本征非磁性向Si修饰磁性的转变。这是由于Si元素在费米能级附近引入了多个不对称的自旋向上和自旋向下的态密度峰所致。光学特性计算结果表明,AlN单层的吸收波长阈值本征态下处于紫外光区,在修饰Si后红移到可见光区。研究结果表明,Si修饰的AlN单层可以利用可见光波段,提高其在光催化中的效率,并有望用于制作可见光波段响应的光电传感器件和自旋电子学器件。
Using the density functional theory,this paper studied the clectronic structure and op-tical propertics of Si-modified AIN monolayer.The calculation rcsults found that Si modifica-tion introduced new impurity levels near the Fermi level,which reduced the band gap from 2.894 eV to 0.944 eV,making it casicr for the valence band clectrons to jump to the conduction band.At the same time,Si modification also caused the spin splitting of the AIN monolayer's band,and the clectron density of states curves of spin-up and spin-down were asymmetric,indi-cating that the system changed from intrinsic non-magnetic to Si-modified magnetic.This was duc to the introduction of multiple asymmectric spin-up and spin-down density of states peaks by Si elements near the Fermi level.The optical properties calculation results showed that the ab-sorption wavelength threshold of AlN monolayer was in the ultraviolet region under the intrin-sic state,and it red-shifted to the visible region after Si modification.The research results showed that Si-modified AIN monolayer could utilize the visible light band,improve its effi--ciency in photocatalysis,and was expected to be used to make visible light band responsive opto-electronic sensors and spintronic devices.
作者
吴家隐
梁同乐
WU Jiayin;LIANG Tonge(School of Computer of Guangdong Vocational College of Post and Telecom,Guangzhou,510630,China)
出处
《长江信息通信》
2024年第7期5-7,共3页
Changjiang Information & Communications
基金
广东省普通高校重点科研平台和科研项目(No.2022KTSCX289,2023ZDZX1069)
广东邮电职业技术学院质量工程项目(No.202201,2023094,2023118)。
关键词
氮化铝
修饰
密度泛函理论
二维材料
aluminum nitride
modification
density functional theory
two-dimensional materials
