Study of double perovskite materials RbX2Y3O10 (XMg, Ca, YTi, Zr) for photocatalytic applications: a DFT insights

S Hussain, JU Rehman, A Hussain, MB Tahir… - International Journal of …, 2024 - Elsevier
The double perovskites have excellent photocatalytic capabilities and could be used for
water splitting purposes. Herein, we used density functional theory (DFT) computations to …

Exploring the structural, Mechanical, electronic, optical, and thermoelectric properties of Cesium-based double perovskite Cs2GeSnX6 (X= Cl, Br, I) compounds: A …

D Abdullah, DC Gupta - Materials Science in Semiconductor Processing, 2023 - Elsevier
Abstract The Cubic Cs 2 GeSnX 6 (X= Cl, Br, I) double perovskite's structural, thermoelectric,
electronic, and optical properties are examined within the framework of density functional …

Tailoring the structural, elastic, electronic, and optical properties of Cs2ScCuX6 (X= Cl and F) double perovskite compounds via density functional theory (DFT)

G Ayub, N Rahman, M Husain, M Sohail, R Khan… - Journal of Physics and …, 2024 - Elsevier
Double perovskite (DP) structures have attracted considerable interest because of their
possible utilization in optoelectronic and thermoelectric equipment. This study employs the …

Ab initio insight into the structural, vibrational, electronic, optical, magnetic, and thermal properties of lead-free perovskite Cs3Sb2Cl9 for solar cell application

Z ur Rehman, MA Rehman, H Chaudhry… - Journal of Physics and …, 2023 - Elsevier
In recent years, semiconducting lead (Pb) free perovskite materials have become more
attractive materials due to their less toxicity. In this study, we have investigated structural …

Investigation of Ba2LnRuO6 (Ln= Nd, Er) for spin-optoelectronic and thermoelectric devices

MZ Kazim, M Ishfaq, SA Aldaghfag, M Yaseen… - Journal of Magnetism …, 2022 - Elsevier
The ferromagnetic semiconductive nature of novel double perovskite (DP) ruthenates Ba 2
NdRuO 6 and Ba 2 ErRuO 6 is recognized along with their structural, mechanical, optical …

A first principal study of the electronic, optic and thermoelectric properties of double perovskite K2CuRhX6 (X = Cl or I)

A Jabar, S Benyoussef, L Bahmad - Optical and Quantum Electronics, 2023 - Springer
Herein, the structural, electronic, optical, and thermoelectric properties of the double
perovskite K2CuRhX6 (X= Cl or I) were examined by theoretical calculations in the …

Investigation of physical properties of Ba2NdX (X= Nb, Ta) O6 double perovskites for renewable energy applications

M Ishfaq, M Yaseen, SA Aldaghfag, M Zahid - Chemical Physics Letters, 2024 - Elsevier
Alkali metals at the A site, coupled with rare earth transition metals featuring partly filled 4f
and d orbitals at B and B'sites in A 2 BB'O 6 structure of double perovskites, induce complex …

Impact of halogens modifications on physical characteristics of lead-free hybrid double perovskites compounds Cs2YCuX6 (X= Cl, Br, and I) for energy storage …

A Nazir, EA Khera, K Althubeiti, S Al Otaibi, M Soliyeva… - Chemical Physics, 2025 - Elsevier
The purpose of this study is to examine the structural, electronic, optical, and thermoelectric
features of novel double perovskite Cs 2 YCuX 6 (X= Cl, Br, and I) for the first time in order to …

Investigation of optoelectronic and magnetic properties of novel Ba2UXO6 (X= Co, Mn) double perovskites: for ecological advance energy applications

A Ali, B Gul, MS Khan, AS Mohamed, G Khan… - Materials Science in …, 2024 - Elsevier
The electronic, optical, and magnetic characteristics of Ba 2 UXO 6 (X= Co and Mn)
materials in the Fm-3m phase group have been calculated. The electronic nature was …

Theoretical investigation of structural and mechanical stability, electronic, optical, and transport behaviour of double halide perovskites K2GaBiX6 (X= Cl, Br, and I) for …

M Shakil, S Maqsood, I Siddiqui, K Parveez… - Computational …, 2024 - Elsevier
In this work, double perovskites K 2 GaBiX 6 (X= Cl, Br, and I) are studied using density
functional theory (DFT). Physical properties are calculated after confirming the structural …