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Cite this article as: Wang Xiao-Dong,Pan Duo-Qiao,Liu Li-Zhi,Liu Ji-Bo,Ma Lei,Liu Chen-Xi,Pang Guo-Wang,Shi Lei-Qian,Zhang Li-Li,Lei Bo-Cheng,Zhao Xu-Cai,Huang Yi-Neng. Study on electronic structure and optical properties of C-Al doped GaN by GGA + U method [J]. J. At. Mol. Phys.(原子与分子物理学报), 2023, 40: 016003 (in Chinese)
Study on electronic structure and optical properties of C-Al doped GaN by GGA + U method
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Key Words   Electronic Structure Optical Properties GaN GGA+U
Author NameAffiliationE-mail
Wang Xiao-Dong Yili Normal University wangxiaodong1004@sina.com 
Pan Duo-Qiao Yili Normal University  
Liu Li-Zhi Yili Normal University  
Liu Ji-Bo Yili Normal University  
Ma Lei Yili Normal University  
Liu Chen-Xi Yili Normal University  
Pang Guo-Wang Yili Normal University  
Shi Lei-Qian Yili Normal University  
Zhang Li-Li* Yili Normal University suyi2046@sina.com 
Lei Bo-Cheng Yili Normal University  
Zhao Xu-Cai Yili Normal University  
Huang Yi-Neng Nanjing University  
Abstract
    Wide band gap semiconductor GaN has become one of the hot research materials in the field of photocatalysis, but GaN has a small response range to sunlight and visible light. How to enhance the photocatalytic activity of GaN has become a problem worthy of study. Doping is an effective method to solve this problem. Therefore, the electronic structure and optical properties of C doped, Al doped and C-Al Co-doped GaN systems are studied by using the first principle of density functional theory. It is found that compared with intrinsic GaN, the doped system has lattice distortion. C-Al Co-doped GaN system is easy to form and the band gap is significantly reduced, forming p-type semiconductor, which significantly reduces the energy required for electronic transition; In addition, the Co-doped system has the largest static dielectric constant, the strongest polarization ability, the main peak of the imaginary part of the dielectric shifts to the low-energy region, and the absorption spectrum has a red shift in the visible light range, which shows that C-Al co-doping can expand the response range of GaN system to visible light. Therefore, C-Al co-doping is expected to improve the photocatalytic performance of GaN system.

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