Electronic and optical properties of vacancy ordered double perovskites A2BX6 (A = Rb, Cs; B = Sn, Pd, Pt; and X = Cl, Br, I): a first principles study
Abstract The highly successful PBE functional and the modified Becke–Johnson exchange potential were used to calculate the structural, electronic, and optical properties of the vacancy-ordered double perovskites A2BX6 (A = Rb, Cs; B = Sn, Pd, Pt; X = Cl, Br, and I) using the density functional theor...
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2021
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oai:doaj.org-article:7a263cac200d42cdb067f0aa35eb5db02021-12-02T11:45:04ZElectronic and optical properties of vacancy ordered double perovskites A2BX6 (A = Rb, Cs; B = Sn, Pd, Pt; and X = Cl, Br, I): a first principles study10.1038/s41598-021-86145-x2045-2322https://doaj.org/article/7a263cac200d42cdb067f0aa35eb5db02021-03-01T00:00:00Zhttps://doi.org/10.1038/s41598-021-86145-xhttps://doaj.org/toc/2045-2322Abstract The highly successful PBE functional and the modified Becke–Johnson exchange potential were used to calculate the structural, electronic, and optical properties of the vacancy-ordered double perovskites A2BX6 (A = Rb, Cs; B = Sn, Pd, Pt; X = Cl, Br, and I) using the density functional theory, a first principles approach. The convex hull approach was used to check the thermodynamic stability of the compounds. The calculated parameters (lattice constants, band gap, and bond lengths) are in tune with the available experimental and theoretical results. The compounds, Rb2PdBr6 and Cs2PtI6, exhibit band gaps within the optimal range of 0.9–1.6 eV, required for the single-junction photovoltaic applications. The photovoltaic efficiency of the studied materials was assessed using the spectroscopic-limited-maximum-efficiency (SLME) metric as well as the optical properties. The ideal band gap, high dielectric constants, and optimum light absorption of these perovskites make them suitable for high performance single and multi-junction perovskite solar cells.Muhammad FaizanK. C. BhamuGhulam MurtazaXin HeNeeraj KulhariMurefah Mana AL‐AnazyShah Haidar KhanNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 11, Iss 1, Pp 1-9 (2021) |
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Medicine R Science Q Muhammad Faizan K. C. Bhamu Ghulam Murtaza Xin He Neeraj Kulhari Murefah Mana AL‐Anazy Shah Haidar Khan Electronic and optical properties of vacancy ordered double perovskites A2BX6 (A = Rb, Cs; B = Sn, Pd, Pt; and X = Cl, Br, I): a first principles study |
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Abstract The highly successful PBE functional and the modified Becke–Johnson exchange potential were used to calculate the structural, electronic, and optical properties of the vacancy-ordered double perovskites A2BX6 (A = Rb, Cs; B = Sn, Pd, Pt; X = Cl, Br, and I) using the density functional theory, a first principles approach. The convex hull approach was used to check the thermodynamic stability of the compounds. The calculated parameters (lattice constants, band gap, and bond lengths) are in tune with the available experimental and theoretical results. The compounds, Rb2PdBr6 and Cs2PtI6, exhibit band gaps within the optimal range of 0.9–1.6 eV, required for the single-junction photovoltaic applications. The photovoltaic efficiency of the studied materials was assessed using the spectroscopic-limited-maximum-efficiency (SLME) metric as well as the optical properties. The ideal band gap, high dielectric constants, and optimum light absorption of these perovskites make them suitable for high performance single and multi-junction perovskite solar cells. |
format |
article |
author |
Muhammad Faizan K. C. Bhamu Ghulam Murtaza Xin He Neeraj Kulhari Murefah Mana AL‐Anazy Shah Haidar Khan |
author_facet |
Muhammad Faizan K. C. Bhamu Ghulam Murtaza Xin He Neeraj Kulhari Murefah Mana AL‐Anazy Shah Haidar Khan |
author_sort |
Muhammad Faizan |
title |
Electronic and optical properties of vacancy ordered double perovskites A2BX6 (A = Rb, Cs; B = Sn, Pd, Pt; and X = Cl, Br, I): a first principles study |
title_short |
Electronic and optical properties of vacancy ordered double perovskites A2BX6 (A = Rb, Cs; B = Sn, Pd, Pt; and X = Cl, Br, I): a first principles study |
title_full |
Electronic and optical properties of vacancy ordered double perovskites A2BX6 (A = Rb, Cs; B = Sn, Pd, Pt; and X = Cl, Br, I): a first principles study |
title_fullStr |
Electronic and optical properties of vacancy ordered double perovskites A2BX6 (A = Rb, Cs; B = Sn, Pd, Pt; and X = Cl, Br, I): a first principles study |
title_full_unstemmed |
Electronic and optical properties of vacancy ordered double perovskites A2BX6 (A = Rb, Cs; B = Sn, Pd, Pt; and X = Cl, Br, I): a first principles study |
title_sort |
electronic and optical properties of vacancy ordered double perovskites a2bx6 (a = rb, cs; b = sn, pd, pt; and x = cl, br, i): a first principles study |
publisher |
Nature Portfolio |
publishDate |
2021 |
url |
https://doaj.org/article/7a263cac200d42cdb067f0aa35eb5db0 |
work_keys_str_mv |
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