Antiperovskite Sr3MN and Ba3MN (M = Sb or Bi) as promising photovoltaic absorbers for thin‐film solar cells: A first‐principles study

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 sug...

Full description

Saved in:
Bibliographic Details
Published inJournal of the American Ceramic Society Vol. 105; no. 9; pp. 5807 - 5816
Main Author Kang, Youngho
Format Journal Article
LanguageEnglish
Published Columbus Wiley Subscription Services, Inc 01.09.2022
Subjects
absorber
Absorbers
Absorptivity
Antimony
antiperovskites
Bismuth
Commercialization
Density functional theory
Energy conversion efficiency
first principles
Lead compounds
Mathematical analysis
Metal halides
nitrides
Perovskites
Photovoltaic cells
photovoltaics
Solar cells
Thickness
Thin films
Toxicity
Online AccessGet full text

Cover

More Information
Summary: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 105 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.
ISSN:0002-7820
1551-2916
DOI:10.1111/jace.18553