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Study of double perovskite materials RbX2Y3O10 (XMg, Ca, YTi, Zr) for photocatalytic applications: a DFT insights
The double perovskites have excellent photocatalytic capabilities and could be used for
water splitting purposes. Herein, we used density functional theory (DFT) computations to …
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 …
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)
Double perovskite (DP) structures have attracted considerable interest because of their
possible utilization in optoelectronic and thermoelectric equipment. This study employs the …
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 …
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
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 …
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)
Herein, the structural, electronic, optical, and thermoelectric properties of the double
perovskite K2CuRhX6 (X= Cl or I) were examined by theoretical calculations in the …
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
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 …
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 …
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
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 …
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 …
functional theory (DFT). Physical properties are calculated after confirming the structural …