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Citation: Yanbo LIU, Jiadong LIU, Qing XIONG, Wutong ZHANG, Zhaosheng ZHANG. First-principles study on the optoelectronic properties and defect characteristics of CeBN3 (B=Ta, Nb)[J]. Chinese Journal of Inorganic Chemistry, ;2026, 42(6): 1155-1163. doi: 10.11862/CJIC.20260018 shu

First-principles study on the optoelectronic properties and defect characteristics of CeBN3 (B=Ta, Nb)

  • College of Chemistry and Materials Science, Hebei University, Baoding, Hebei 071002, China

  • Corresponding author: Zhaosheng ZHANG, misaraty@163.com
  • Received Date: 16 January 2026
    Revised Date: 6 May 2026

Figures(6)

  • Based on first-principles calculations, we presented a systematic analysis of the electronic structures, optical properties, intrinsic point defects, and defect passivation effects of nitride perovskites CeBN3 (B=Ta, Nb). The calculation results demonstrate that both CeTaN3 and CeNbN3 are direct-band-gap semiconductors, with band gaps of 1.10 and 0.91 eV, respectively. CeTaN3 exhibits a deep-level defect associated with nitrogen interstitial (Ni), whereas CeNbN3 introduces no deep-level defects. In addition, CeNbN3 features more localized charge distribution near the band edges, along with lower carrier effective masses and higher optical absorption coefficients. These characteristics indicate that CeNbN3 lacks deep-level centers that induce non-radiative carrier recombination, while simultaneously exhibiting superior carrier mobility and stronger light-absorption capacity, thus exhibiting greater application potential in the field of photocatalysis. Furthermore, an alkali metal (Li, Na, K, Rb, Cs) doping strategy is adopted to passivate the Ni defects in CeTaN3. It is found that doping with Li, Na, K, and Rb can reduce the depth of the transition energy level of Ni, among which Rb doping yields the most prominent defect passivation effect. By contrast, Cs doping fails to passivate the transition energy level of Ni.
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