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Citation: Sha-Sha FU, Qing-Quan XiAO, Yun-Mei YAO, Meng-Zheng ZOU, Hua-Zhu TANG, Jian-Feng YE, Quan XIE. First principles study of the effect of nitrogen defects on the electronic structure and optical property of GaN/g-C3N4 heterojunction[J]. Chinese Journal of Inorganic Chemistry, ;2023, 39(9): 1721-1728. doi: 10.11862/CJIC.2023.134 shu

First principles study of the effect of nitrogen defects on the electronic structure and optical property of GaN/g-C3N4 heterojunction

  • Institute of Advanced Optoelectronic Materials and Technology, College of Big Data and Information Engineering, Guizhou University, Guiyang 550025, China

  • Corresponding author: Qing-Quan XiAO, qqxiao@gzu.edu.cn
  • Received Date: 22 February 2023
    Revised Date: 16 June 2023

Figures(9)

  • The stability, electronic structure, work function, and optical properties of monolayer GaN, g-C3N4, GaN/g-C3N4 heterojunctions and three nitrogen-deficient GaN/g-C3N4-VXN (X=1, 2, 3) heterojunctions were investigated based on the first-principles plane wave super-soft pseudopotential method under density generalized theory. The calculated results show that the lattice mismatch rate of the GaN/g-C3N4 heterojunction is extremely low (0.8%) and is a complete co-lattice. Compared with monolayer g-C3N4, the conduction bands of the GaN/g-C3N4 and GaN/g-C3N4-VXN (X=1, 2, 3) heterojunctions are shifted in the low-energy direction and the valence bands are shifted upward, which leads to the reduction of the band gap, and the density of states all show orbital hybridization. The GaN/g-C3N4 and GaN/g-C3N4-VXN (X=1, 2, 3) heterojunctions all form a potential difference at the interface, forming the built-in electric fields from the g-C3N4 layer to the GaN layer. The GaN/g-C3N4-V1N heterojunction has the largest interfacial potential difference and the most obvious red-shift phenomenon, indicating that the GaN/g-C3N4-V1N heterojunction has the best optical performance compared to the other two N-defective heterojunctions. The introduction of nitrogen vacancies improves the light absorption ability of GaN/g-C3N4 heterojunction in the infrared region to different degrees.
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