Hybrid density functional studies of intrinsic defects in Zn2SbN3 for potential solar cell application

IF 3.1 3区 材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY Computational Materials Science Pub Date : 2025-03-15 DOI:10.1016/j.commatsci.2025.113842
Rumeng Zhao , Liu Yang , Xiuli Yang
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Abstract

Zn2SbN3 semiconductors with defect-tolerant properties have a simple structure and promise to be useful in a variety of solar energy conversion applications. The calculated results indicate that Zn2SbN3 has a band gap of 1.55 eV, which corresponds to the optimal solar energy absorption band gap. In the visible light range, its absorption coefficient can reach up to 104–105 cm−1, which makes it a suitable material for solar photovoltaic applications. Hybrid functional calculations are used to investigate electronic and defect properties. Our research indicates that SbZn, Zni, and VN1 are the most dominant native defects with low formation energy, which means that the experiment is associated with high resistivity. VN1 has multiple localized defect states in the band gap that play a significant role in photovoltaic properties and can capture free carriers. This study provides a detailed theoretical explanation of the main reason for the inefficiency of nitride semiconductors as solar cell materials. Also, this is a comprehensive theoretical reference that can be used to grow high-quality thin films and other nitride semiconductor solar cells in experiments.

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来源期刊
Computational Materials Science
Computational Materials Science 工程技术-材料科学:综合
CiteScore
6.50
自引率
6.10%
发文量
665
审稿时长
26 days
期刊介绍: The goal of Computational Materials Science is to report on results that provide new or unique insights into, or significantly expand our understanding of, the properties of materials or phenomena associated with their design, synthesis, processing, characterization, and utilization. To be relevant to the journal, the results should be applied or applicable to specific material systems that are discussed within the submission.
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