Electronic Structure and Optical Properties of C and Ti Doped GaN by GGA+U Method

Abstract

Abstract: As an excellent semiconductor material, GaN has a wide band gap, which causes it to only absorb violet light in visible light. Therefore, how to increase the utilization rate of visible light of GaN material is a problem worthy of study. Doping is commonly used to solve this problem. Therefore, this paper uses the first-principles method to calculate the electronic structure and optical properties of the intrinsic GaN, C single-doped, Ti single-doped, and C-Ti co-doped GaN. The results show that the stability of the system after doping is all good; the volume of each system increases after doping, indicating that the introduction of impurities causes distortion of the system lattice, which helps to promote the separation of photogenerated hole-electron pairs, and further improves the photocatalytic performance of the material; the energy level of the system is split and the electronic transition is easier after the introduction of impurity elements; after doping, the main peak of the imaginary part of the dielectric function of each system moves to the low-energy region, and the absorption spectrum is red-shifted to the visible light region, and the co-doped system is in the blue-green light region, and the absorption coefficient is the largest, so it can be inferred that C-Ti co-doping will help improve the photocatalytic performance of GaN.

Key words: first-principle, Hubbard U correction, GaN, doping, electronic structure, optical property, semiconductor

CLC Number:

TQ133.5
O469

LIU Jibo, PANG Guowang, MA Lei, LIU Lizhi, WANG Xiaodong, SHI Leiqian, PAN Duoqiao, LIU Chenxi, ZHANG Lili, LEI Bocheng, ZHAO Xucai, HUANG Yineng. Electronic Structure and Optical Properties of C and Ti Doped GaN by GGA+U Method[J]. JOURNAL OF SYNTHETIC CRYSTALS, 2022, 51(1): 77-84.

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