Ti掺杂扶手椅型石墨烯纳米带电子和光学性质的第一性原理研究  

First-principles Study of the Electronic and Optical Properties of Ti-doped Armchair Graphene Nanoribbons

作　　者：张敏 马玲 张建民[2] Zhang Min;Ma Ling;Zhang Jianmin(School of Physics and Electronic-Electrical Engineering, Ningxia University, Yinchuan 750021, China;College of Physics and Information Technology, Shaanxi Normal University, Xi’an 710062, China)

机构地区：[1]宁夏大学物理与电子电气工程学院,宁夏银川750021 [2]陕西师范大学物理学与信息技术学院,陕西西安710062

出　　处：《宁夏大学学报（自然科学版）》2022年第2期157-163,共7页Journal of Ningxia University(Natural Science Edition)

基　　金：国家自然科学基金资助项目(11664033)。

摘　　要：本文采用基于密度泛函理论的第一性原理计算方法,深入研究了Ti掺杂对扶手椅石墨烯纳米带(AGNRs)电子结构和光学性质的影响.研究表明:Ti原子的引入不会改变AGNR(7,4)原有的半导体性,但是可以通过改变掺杂位置和掺杂浓度来调控AGNR(7,4)的带隙;增大Ti掺杂的浓度,体系的带隙减小,其LUCB和HOVB的色散逐渐增大,LUCB和HOVB主要源于Ti原子及邻近C原子上电荷的贡献;Ti掺杂的AGNR(7,4)在3~9 eV的紫外线范围内能吸收特定波长的光,通过改变掺杂浓度可以有效地调节吸收强度.该项研究结果对石墨烯纳米带在纳米电子和光电器件的设计及应用中具有理论指导意义.In this paper,first-principles calculation methods based on density functional theory are performed to deeply study the effects of Ti doping on the electronic structure and optical properties of armchair graphene nanoribbons(AGNRs).It is found that the introduction of Ti atoms cannot change the original semiconductivity of AGNR(7,4),but its band gap can be adjusted by changingdoping position and doping concentration;The band gap decreases with the increase of Ti doping concentration,and the dispersion of LUCB and HOVB gradually increases,LUCB and HOVB are mainly due to the contribution of the charge of Ti atoms and adjacent C atoms;In the ultraviolet range of 3~9 eV,Ti doped AGNR(7,4)can absorb light of a specific wavelength and the absorption intensity can be effectively adjusted by changing the doping concentration.The research results have theoretical guiding significance for the design and application of graphene nanoribbons in nanoelectronic and optoelectronic devices.

关 键 词：Ti掺杂 扶手椅石墨烯纳米带 电子结构 光学性质 

分 类 号：O474[理学—半导体物理]