{"about":{"site":"https://codewithpapers.app","non_affiliation":"Code with Papers and Syntology are not affiliated with, endorsed by, or sponsored by Papers with Code, Meta, or the pwc-archive mirror.","licence":"CC BY-SA 4.0","licence_url":"https://creativecommons.org/licenses/by-sa/4.0/legalcode","attribution":"https://codewithpapers.app/attribution","modified":"archive material modified by Syntology; see the attribution page"},"url":"/paper/study-of-pnictides-for-photovoltaic","title":"Study of pnictides for photovoltaic applications","arxiv_id":"2209.12458","date":"2022-09-26","proceeding":null,"authors":["Jayant Kumar","Gopalakrishnan Sai Gautam"],"abstract":"For the transition into a sustainable mode of energy usage, it is important to develop photovoltaic materials that exhibit better solar-to-electricity conversion efficiencies, a direct optimal band gap, and made of non-toxic, earth abundant elements compared to the state-of-the-art silicon photovoltaics. Here, we explore the non-redox-active pnictide chemical space, including binary A$_3$B$_2$, ternary AA'$_2$B$_2$, and quaternary AA'A\"B$_2$ compounds (A, A', A\" = Ca, Sr, or Zn; B = N or P), as candidate beyond-Si photovoltaics using density functional theory calculations. Specifically, we evaluate the ground state configurations, band gaps, and 0 K thermodynamic stability for all 20 pnictide compositions considered, besides computing the formation energy of cation vacancies, anion vacancies, and cation anti-sites in a subset of candidate compounds. Importantly, we identify SrZn$_2$N$_2$, SrZn$_2$P$_2$, and CaZn$_2$P$_2$ to be promising candidates, exhibiting optimal (1.1-1.5 eV) hybrid-functional-calculated band gaps, stability at 0 K, and high resistance to point defects (formation energies $>$1 eV), while other possible candidates include ZnCa$_2$N$_2$ and ZnSr$_2$N$_2$, which may be susceptible to N-vacancy formation. We hope that our study will contribute to the practical development of pnictide semiconductors as beyond-silicon light absorbers.","url_abs":"https://arxiv.org/abs/2209.12458v1","url_pdf":"https://arxiv.org/pdf/2209.12458v1.pdf","source":{"archive":"pwc-archive (Hugging Face), CC BY-SA 4.0","snapshot":"2025-07-28","licence_url":"https://creativecommons.org/licenses/by-sa/4.0/legalcode","row_kind":"links_only","authors_date_abstract":"arXiv metadata, CC0 1.0 (https://info.arxiv.org/help/license), from the Kaggle arXiv metadata snapshot of 2026-09-12"},"code_links":[{"paper_slug":"study-of-pnictides-for-photovoltaic","repo_url":"https://github.com/sai-mat-group/pv-nitrides","is_official":1,"mentioned_in_paper":1,"mentioned_in_github":1,"framework":"none","reach":null}],"tasks":[],"methods":[],"datasets_introduced":[],"methods_introduced":[],"results":[],"syntology":{"syntology_url":null,"atlas_url":null,"mcp":null,"developers":"https://syntology.ai/developers"},"arxiv_metadata":null,"syntology_extracted_results":null}