Facile synthesis of 2-D rGO based SmSe nanohybrid via hydrothermal route for solid-state supercapacitor
M Hayat, M Abdullah, K Jabbour, N Bibi, S Khan… - Materials Chemistry and …, 2023 - Elsevier
Electrode materials based on transition metal selenide have lately gained much favor in
electrochemical supercapacitor owing to their outstanding capacitive performance …
electrochemical supercapacitor owing to their outstanding capacitive performance …
Structural, phonon, thermodynamic, and electronic properties of MgFeH3 at different pressures: DFT study
HH Raza, G Murtaza, M Shafiq - Computational and Theoretical Chemistry, 2023 - Elsevier
The main objective of this work is to improve the kinetic properties and desorption
temperature of MgFeH 3 by applying different pressures with the help of the WIEN2k code …
temperature of MgFeH 3 by applying different pressures with the help of the WIEN2k code …
First-Principles Calculations to Investigate Structural, Electronic, Optical and Magnetic Properties of Pyrochlore Oxides Eu2Tm2O7 (Tm = Hf, Sn, Zr) for Energy …
Three newly designed pyrochlore oxides, Eu2Tm2O7 (Tm= Hf, Sn, Zr), are analyzed for their
magnetic, optical and electronic properties using ab-initio calculations within the context of …
magnetic, optical and electronic properties using ab-initio calculations within the context of …
First principles quantum analysis of structural, electronic, optical and thermoelectric properties of XCu2GeQ4 (X = Ba, Sr and Q = S, Se) for energy applications
Cu-based chalcogenide materials have attracted a great deal of attention due to their
promising optoelectronic properties. The density functional theory (DFT) framework is used …
promising optoelectronic properties. The density functional theory (DFT) framework is used …
A First-Principles Investigation on the Structural, Optoelectronic, and Thermoelectric Properties of Pyrochlore Oxides (La2Tm2O7 (Tm = Hf, Zr)) for Energy …
A first-principles calculation based on DFT investigations on the structural, optoelectronic,
and thermoelectric characteristics of the newly designed pyrochlore oxides La2Tm2O7 (Tm …
and thermoelectric characteristics of the newly designed pyrochlore oxides La2Tm2O7 (Tm …
Promising Perovskite Solar Cell Candidates: Enhanced Optoelectronic Properties of XSrI3 Perovskite Materials under Hydrostatic Pressure
B Farhadi, D Zheng, L Liu, J Liu, H Zhang… - Small …, 2024 - Wiley Online Library
Density‐functional theory (DFT) has proven to be invaluable for investigating the physical
properties of perovskite materials under varying pressure conditions to uncover potential …
properties of perovskite materials under varying pressure conditions to uncover potential …
Scrutinizing the structural, opto-electronic, mechanical, and thermoelectric properties of semiconductor lead-free double perovskites A2AgMoBr6 (A = K, Rb, Cs)
D Abdullah, DC Gupta - Optical and Quantum Electronics, 2023 - Springer
The structural, optical, electronic, and transport properties of A2AgMoBr6 (A= K, Rb, Cs)
have been examined using first-principles calculations in the present study. The measured …
have been examined using first-principles calculations in the present study. The measured …
Photodetection Enhancement of PdSe2/ReSe2 Van der Waals Heterostructure Field‐Effect Transistors: A Density Functional Theory‐Guided Approach
The fabrication of van der Waals heterostructures (vdWHs) has drawn considerable interest
because of their wide range of functionalities. Herein, a novel PdSe2/ReSe2 vdWHs with …
because of their wide range of functionalities. Herein, a novel PdSe2/ReSe2 vdWHs with …
First-principles calculations of structural, electronic, optical and thermoelectric properties of doped binary chalcogenides Sn1-xAxSe (A= Au and Ag) for energy …
The first-principles based DFT calculations were used to investigate the effect of transition
metal (TM) doping on structural, electronic, optical and thermoelectric properties of Sn 1-x A …
metal (TM) doping on structural, electronic, optical and thermoelectric properties of Sn 1-x A …
First-principles quantum analysis of structural, optoelectronic, thermoelectric and thermodynamic properties of niobium-based pyrochlore oxides A2Nb2O7 (A= Ba, Mg …
The present study employed first-principles DFT (density functional theory) computations to
investigate the impact of alkaline metal substitutions on the structural, optoelectronic …
investigate the impact of alkaline metal substitutions on the structural, optoelectronic …