High-performance lead-free quaternary antiperovskite photovoltaic candidate Ca<sub>6</sub>N<sub>2</sub>AsSb

Guo, Yafei; Li, Xue; Wang, Huaxin; Zang, Zhigang; Li, Ru

doi:10.1039/d3cp02025h

Cited by 2 publications

(2 citation statements)

References 23 publications

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“…Manybody perturbation theory-based calculations recently revealed quaternary anti-perovskite Ca 6 N 2 AsSb with a band gap of 1.217 eV. The study predicted the absorption coefficient in the solar spectrum is higher than GaAs and the SLME is 32.13% with a thickness of 500 nm [89]. A high-throughput calculation was conducted to search the unexplored anti-perovskites (X 3 B[MN 4 ]) with octahedron [BX 6 ] and tetrahedron [MN 4 ] for light-emitting application [93].…”

Section: Anti-perovskites With Mixed Cations and Anionsmentioning

confidence: 97%

Anti-perovskites for photovoltaics: materials development and challenges

Kalita,

Sahu,

Manju

2024

J. Phys. D: Appl. Phys.

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For the next-generation solar cells with excellent device efficiency and stability, designing advanced light absorber materials with exceptional optoelectronic properties is extremely crucial. Perovskites have attracted great attention due to their high-power conversion efficiency, and low fabrication cost. Eventhough perovskites achieved the highest efficiency of 25.7% within a decade, lead (Pb) toxicity is one of the main issues that needs to be addressed. Also, they are susceptible to degradation under ambient conditions. On the other hand, anti-perovskites, which are electronically inverted perovskites, possess structural flexibility, environmentally benign chemical composition, appropriate band gap and hence, have the capability to replace perovskites as the absorber layer for next-generation solar cells. Thus, a thorough assessment is urgently required to spark widespread concern in this family of compounds. Based on the current research progress, the potential of anti-perovskites in solar cell research is compiled in this study. The structural variety, optoelectronic characteristics, and uncharted territory of these compounds are covered in great detail. Finally, we have discussed the future research directions for the development of anti-perovskite materials for the next generation efficient and stable solar cells.

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Section: Anti-perovskites With Mixed Cations and Anionsmentioning

confidence: 97%

Anti-perovskites for photovoltaics: materials development and challenges

Kalita,

Sahu,

Manju

2024

J. Phys. D: Appl. Phys.

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“…Their work identified five promising antimonides based on their thermodynamic stability, optical absorption, and high dielectric constants (expected to efficiently screen charged impurities). Their most promising candidate, Ca 6 N 2 AsSb, was investigated in a further study using G0W0+SOC and the Bethe-Salpeter equation to confirm its optical performance [21]. This work reported an ideal band gap 1.22 eV and suggested ideal electron and hole contact materials needed for an efficient photovoltaic device.…”

Section: Introductionmentioning

confidence: 93%

Tilt-induced charge localisation in phosphide antiperovskite photovoltaics

Wu,

Ganose

2023

J. Phys. Mater.

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Antiperovskites are a rich family of compounds with applications in battery cathodes, superconductors, solid-state lighting, and catalysis. Recently, a novel series of antimonide phosphide antiperovskites (A 3SbP, where A = Ca, Sr Ba) were proposed as candidate photovoltaic absorbers due to their ideal band gaps, small effective masses and strong optical absorption. In this work, we explore this series of compounds in more detail using relativistic hybrid density functional theory. We reveal that the proposed cubic structures are dynamically unstable and instead identify a tilted orthorhombic Pnma phase as the ground state. Tilting is shown to induce charge localisation that widens the band gap and increases the effective masses. Despite this, we demonstrate that the predicted maximum photovoltaic efficiencies remain high (24%–31% for 200 nm thin films) by bringing the band gaps into the ideal range for a solar absorber. Finally, we assess the band alignment of the series and suggest hole and electron contact materials for efficient photovoltaic devices.

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High-performance lead-free quaternary antiperovskite photovoltaic candidate Ca₆N₂AsSb

Abstract: Accurate many-body perturbation theory based calculations were used to study the electronic and excitonic properties of the lead-free quaternary antiperovskite Ca6N2AsSb, large quasiparticle band gap renormalization, strong optical absorption, small...

Cited by 2 publications

References 23 publications

Anti-perovskites for photovoltaics: materials development and challenges

Anti-perovskites for photovoltaics: materials development and challenges

Tilt-induced charge localisation in phosphide antiperovskite photovoltaics

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High-performance lead-free quaternary antiperovskite photovoltaic candidate Ca6N2AsSb

Abstract: Accurate many-body perturbation theory based calculations were used to study the electronic and excitonic properties of the lead-free quaternary antiperovskite Ca6N2AsSb, large quasiparticle band gap renormalization, strong optical absorption, small...

Cited by 2 publications

References 23 publications

Anti-perovskites for photovoltaics: materials development and challenges

Anti-perovskites for photovoltaics: materials development and challenges

Tilt-induced charge localisation in phosphide antiperovskite photovoltaics

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Product

Resources

About

High-performance lead-free quaternary antiperovskite photovoltaic candidate Ca₆N₂AsSb