Journal
JOURNAL OF THE AMERICAN CERAMIC SOCIETY
Volume 105, Issue 9, Pages 5807-5816Publisher
WILEY
DOI: 10.1111/jace.18553
Keywords
absorber; antiperovskites; first principles; nitrides; photovoltaics
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Funding
- National Research Foundation of Korea (NRF) - Korea government (MSIT) [2021R1F1A1045911]
- KISTI supercomputing center [KSC-2020-CRE0237]
- National Research Foundation of Korea [2021R1F1A1045911] Funding Source: Korea Institute of Science & Technology Information (KISTI), National Science & Technology Information Service (NTIS)
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Using density functional theory calculations, we propose antiperovskite nitrides Sr3MN and Ba3MN as potential Pb-free PV absorbers for thin-film solar cells. These compounds have suitable direct bandgaps and high absorption coefficients for PV applications. Analysis of efficiency and carrier diffusion paths supports their viability as high-performance solar cell materials.
Although lead halide perovskites (LHPs) have emerged as interesting photovoltaic (PV) absorbers for thin-film solar cells, the toxicity of Pb and poor materials stability have hindered the commercialization of solar cells using LHPs. Herein, using density functional theory (DFT) calculations, we suggest antiperovskite nitrides Sr3MN and Ba3MN (M = Sb or Bi) as potential Pb-free PV absorbers for thin-film solar cells. State-of-the-art DFT calculations based on the GW approximation show that these compounds have direct bandgaps suitable for PV applications. In addition, they exhibit significant absorption coefficients over 10(5) cm(-1) for the visible light. By calculating spectroscopic limited maximum efficiency, we demonstrate that the film thicknesses of several hundred nanometers are enough for Sr3MN and Ba3MN to generate high-power conversion efficiencies over 20%. The analysis of the electron and hole effective masses reveals that these compounds have efficient carrier-diffusion paths allowing for the facile extraction of photocarriers. Lastly, we investigate the band alignments of the materials to help the design of thin-film solar cells.
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