{"title":"Hybrid density functional studies of intrinsic defects in Zn2SbN3 for potential solar cell application","authors":"Rumeng Zhao , Liu Yang , Xiuli Yang","doi":"10.1016/j.commatsci.2025.113842","DOIUrl":null,"url":null,"abstract":"<div><div>Zn<sub>2</sub>SbN<sub>3</sub> 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 Zn<sub>2</sub>SbN<sub>3</sub> 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 10<sup>4</sup>–10<sup>5</sup> cm<sup>−1</sup>, 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 Sb<sub>Zn</sub>, Zn<sub>i</sub>, and V<sub>N1</sub> are the most dominant native defects with low formation energy, which means that the experiment is associated with high resistivity. V<sub>N1</sub> 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.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"253 ","pages":"Article 113842"},"PeriodicalIF":3.1000,"publicationDate":"2025-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Computational Materials Science","FirstCategoryId":"88","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0927025625001855","RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"MATERIALS SCIENCE, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0
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.
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.