Kumar, J and Sai Gautam, G (2023) Study of pnictides for photovoltaic applications. In: Physical chemistry chemical physics : PCCP, 25 (13). pp. 9626-9635.
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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 are 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 A3B2, ternary AA'2B2, and quaternary AA'A''B2 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 SrZn2N2, SrZn2P2, and CaZn2P2 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 ZnCa2N2 and ZnSr2N2, 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.
| Item Type: | Journal Article |
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| Publication: | Physical chemistry chemical physics : PCCP |
| Publisher: | NLM (Medline) |
| Additional Information: | The copyright for this article belongs to Royal Society of Chemistry). |
| Department/Centre: | Division of Mechanical Sciences > Materials Engineering (formerly Metallurgy) |
| Date Deposited: | 21 Apr 2023 10:34 |
| Last Modified: | 21 Apr 2023 10:34 |
| URI: | https://eprints.iisc.ac.in/id/eprint/81372 |
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