In:
Journal of Materials Chemistry A, Royal Society of Chemistry (RSC), Vol. 10, No. 40 ( 2022), p. 21540-21550
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 M 6 CCh 4 (M = Ca, Sr, Ba; Ch = S, Se, Te) with good stability are anticipated, which arise from the stable Cs 4 PbX 6 -perovskite structure. Unlike the isolated [PbX 6 ] octahedra in Cs 4 PbX 6 , the covalent bonding feature of C–Ch bonds makes the [M 6 C] octahedra connected in M 6 CCh 4 advantageous for photo-induced carrier transport. They also show low carrier effective mass (0.2 m 0 ), small exciton binding energy (30–80 meV), and strong dielectric screening, causing high carrier mobility up to 300 cm 2 V −1 s −1 . Among the M 6 CCh 4 anti-perovskites, Ca 6 CSe 4 and Sr 6 CSe 4 with similar optoelectronic properties to MAPbI 3 (MA = CH 3 NH 3 ) 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 × 10 5 cm −1 ). The large simulated power conversion efficiency of 31% is implemented in Ca 6 CSe 4 and Sr 6 CSe 4 . The prediction of anti-carbide perovskites M 6 CCh 4 provides a novel perspective on high-performance optoelectronic materials.
Type of Medium:
Online Resource
ISSN:
2050-7488
,
2050-7496
Language:
English
Publisher:
Royal Society of Chemistry (RSC)
Publication Date:
2022
detail.hit.zdb_id:
2702232-8
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