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...

Descripción completa

Guardado en:
Detalles Bibliográficos
Autores principales: Muhammad Faizan, K. C. Bhamu, Ghulam Murtaza, Xin He, Neeraj Kulhari, Murefah Mana AL‐Anazy, Shah Haidar Khan
Formato: article
Lenguaje:EN
Publicado: Nature Portfolio 2021
Materias:
R
Q
Acceso en línea:https://doaj.org/article/7a263cac200d42cdb067f0aa35eb5db0
Etiquetas: Agregar Etiqueta
Sin Etiquetas, Sea el primero en etiquetar este registro!
id oai:doaj.org-article:7a263cac200d42cdb067f0aa35eb5db0
record_format dspace
spelling 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)
institution DOAJ
collection DOAJ
language EN
topic Medicine
R
Science
Q
spellingShingle 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
description 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 AT muhammadfaizan electronicandopticalpropertiesofvacancyordereddoubleperovskitesa2bx6arbcsbsnpdptandxclbriafirstprinciplesstudy
AT kcbhamu electronicandopticalpropertiesofvacancyordereddoubleperovskitesa2bx6arbcsbsnpdptandxclbriafirstprinciplesstudy
AT ghulammurtaza electronicandopticalpropertiesofvacancyordereddoubleperovskitesa2bx6arbcsbsnpdptandxclbriafirstprinciplesstudy
AT xinhe electronicandopticalpropertiesofvacancyordereddoubleperovskitesa2bx6arbcsbsnpdptandxclbriafirstprinciplesstudy
AT neerajkulhari electronicandopticalpropertiesofvacancyordereddoubleperovskitesa2bx6arbcsbsnpdptandxclbriafirstprinciplesstudy
AT murefahmanaalanazy electronicandopticalpropertiesofvacancyordereddoubleperovskitesa2bx6arbcsbsnpdptandxclbriafirstprinciplesstudy
AT shahhaidarkhan electronicandopticalpropertiesofvacancyordereddoubleperovskitesa2bx6arbcsbsnpdptandxclbriafirstprinciplesstudy
_version_ 1718395288865996800