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Electronic Structures and Optical Properties of Ga Doped Single-Layer Indium Nitride
Zhi-wei Li,De-ping Guo,Guang-yi Huang,Wang-li Tao,Man-yi Duan*
Author NameAffiliationE-mail
Zhi-wei Li College of Physics and Electronic Engineering, Sichuan Normal University, Chengdu 610101, China  
De-ping Guo College of Physics and Electronic Engineering, Sichuan Normal University, Chengdu 610101, China  
Guang-yi Huang College of Physics and Electronic Engineering, Sichuan Normal University, Chengdu 610101, China  
Wang-li Tao College of Physics and Electronic Engineering, Sichuan Normal University, Chengdu 610101, China  
Man-yi Duan* College of Physics and Electronic Engineering, Sichuan Normal University, Chengdu 610101, China;Division of Interfacial Water and Key Laboratory of Interfacial Physics and Technology, Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai 201800, China dmy226@163.com 
Abstract:
Electronic structures and optical properties of single-layer In1-xGaxN are studied by employing Heyd-Scuseria-Ernzerh (HSE) method based on the first-principles. The band structure and density of states (DOS) of single-layer In1-xGaxN are calculated, and the band gap ranges from 1.8 eV to 3.8 eV as the ratio x changes, illustrating the potential for the tunability of band gap values via Ga doped. We also have investigated optical properties of single-layer In1-xGaxN such as dielectric function, refractive index and absorption coefficient, the main peak of dielectric function spectrum and the absorption edge are found to have a remarkable blue-shift as the concentration of Ga increases. Furthermore, the optical properties of single-layer In1-xGaxN are analyzed based on the band structures and DOS analysis. Such unique optical properties have profound application in nanoelectronics and optical devices.
Key words:  Electronic structure  Optical properties  Single-layer In1-xGaxN  HeydScuseria-Ernzerh method
FundProject:This work was supported by the National Natural Science Foundation of China (No.11404230), Foundation of Science and Technology Bureau of Sichuan Province (No.2013JY0085).
共轭低聚物中光生分子间电荷转移态的第一性原理研究
李志伟,郭的坪,黄广艺,陶王莉,段满益*
摘要:
本文基于第一性原理中的Heyd-Scuseria-Ernzerh方法研究了单层In1-xGaxN的电子结构和光学性质.计算得到单层In1-xGaxN的能带结构和态密度(DOS),发现随着掺杂比例的变化,体系带隙的变化范围是1.8~3.8 eV,表明通过Ga的掺杂可以实现体系带隙值的调节.并且还研究了单层In1-xGaxN的介电函数,折射率和吸收系数等光学性质,结果表明随着Ga掺杂浓度的增加,介电函数谱的主峰和吸收谱发生了显著的蓝移.此外,基于能带结构和态密度图谱,对单层In1-xGaxN的光学性质进行分析,预测这种材料独特的光学性质在纳米电子学和光学器件中会有广泛的应用.
关键词:  电子结构  光学性质  单层In1-xGaxN  Heyd-Scuseria-Ernzerh方法
DOI:10.1063/1674-0068/31/cjcp1711216
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