Issue 40, 2022

Anti-perovskite carbides Ca6CSe4 and Sr6CSe4 for photovoltaics with similar optoelectronic properties to MAPbI3

Abstract

Anti-perovskites with better stability than halide perovskites demonstrate great potential as stable photovoltaic materials. In recent years, a few anti-nitride and -oxide perovskites have been designed as solar cell absorbers, however, anti-carbide perovskites have yet to be investigated for photovoltaic applications. Herein, through first-principles calculations, environmentally friendly anti-perovskite carbides M6CCh4 (M = Ca, Sr, Ba; Ch = S, Se, Te) with good stability are anticipated, which arise from the stable Cs4PbX6-perovskite structure. Unlike the isolated [PbX6] octahedra in Cs4PbX6, the covalent bonding feature of C–Ch bonds makes the [M6C] octahedra connected in M6CCh4 advantageous for photo-induced carrier transport. They also show low carrier effective mass (0.2m0), small exciton binding energy (30–80 meV), and strong dielectric screening, causing high carrier mobility up to 300 cm2 V−1 s−1. Among the M6CCh4 anti-perovskites, Ca6CSe4 and Sr6CSe4 with similar optoelectronic properties to MAPbI3 (MA = CH3NH3) are screened as the best single-junction solar-cell absorbers. Their suitable direct bandgap (1.50 eV) and dipole-allowed optical transitions between band edges result in strong visible-light absorption (2 × 105 cm−1). The large simulated power conversion efficiency of 31% is implemented in Ca6CSe4 and Sr6CSe4. The prediction of anti-carbide perovskites M6CCh4 provides a novel perspective on high-performance optoelectronic materials.

Graphical abstract: Anti-perovskite carbides Ca6CSe4 and Sr6CSe4 for photovoltaics with similar optoelectronic properties to MAPbI3

Supplementary files

Article information

Article type
Paper
Submitted
22 Jul 2022
Accepted
19 Sep 2022
First published
21 Sep 2022

J. Mater. Chem. A, 2022,10, 21540-21550

Anti-perovskite carbides Ca6CSe4 and Sr6CSe4 for photovoltaics with similar optoelectronic properties to MAPbI3

W. Guo, H. Zhong, J. Du, Y. Zhu, S. Liu, Y. He, C. Tian, M. Zhang, X. Wang and J. Shi, J. Mater. Chem. A, 2022, 10, 21540 DOI: 10.1039/D2TA05789A

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