First-principles calculations to investigate electronic, optical, and thermoelectric properties of Na2GeX3 (X= S, Se, Te) for energy applications

Z Abbas, K Fatima, I Gorczyca, SHA Jaffery, A Ali… - Materials Science in …, 2023 - Elsevier
The optoelectronic, structural, and transport properties of the ternary chalcogenides Na 2
GeX 3 (X= S, Se Te) are investigated by the full-potential linearized augmented plane wave …

Numerical simulations of novel quaternary chalcogenide Ag2MgSn (S/Se) 4 based thin film solar cells using SCAPS 1-D

A Srivastava, SK Tripathy, TR Lenka, V Goyal - Solar Energy, 2022 - Elsevier
This paper presents numerical simulation study of novel chalcogenide materials Ag 2
MgSnS 4 and Ag 2 MgSnSe 4 based thin film solar cells using SCAPS-1D simulation …

Simulation study of the novel Ag2MgSn (S/Se) 4 chalcogenide tandem solar device employing monolithically integrated (2T) configurations

M Al-Hattab, E Oublal, M Sahal, O Bajjou, K Rahmani - Solar Energy, 2022 - Elsevier
This research uses the SCAPS-1D simulation tool to present a numerical simulation
investigation of unique Ag 2 MgSn (S/Se) 4 chalcogenide materials. In this paper, the impact …

Ab initio study of structural, electronic, elastic, mechanical, and optical properties of K4XP2 (X= Zn, Cd) compounds for optoelectronic applications

R Musembi, M Mbilo - Materialia, 2022 - Elsevier
The structural electronic, elastic, mechanical and optical properties of the ternary
compounds K 4 ZnP 2 and K 4 CdP 2 have been studied by means of density functional …

First‐Principle Calculations to Investigate Structural, Electronic, Elastic, Mechanical, and Optical Properties of K2CuX (X=As, Sb) Ternary Compounds

M Mbilo, R Musembi - Advances in Materials Science and …, 2022 - Wiley Online Library
Efficient materials with good optoelectronic properties are required for the good performance
of photovoltaic devices. In this work, we present findings of a theoretical investigation of the …

Compositional dependence of structural, physical, and, in particular, optical parameters of Se50–xTe30Sn20Sbx chalcogenide glassy systems

YB Singh, P Chatterjee, RKN Ningthemcha… - Materials Chemistry and …, 2021 - Elsevier
Through this paper, we describe the compositional dependency on physical, structural and
optical properties of Se 50–x Te 30 Sn 20 Sb x (x= 2, 4, 6, and 8) chalcogenide bulk glassy …

Electro-optical and thermoelectric properties of perovskite CsKAgBiX6 (X= Cl, Br, I): A DFT study

AB Adegboyega, MA Olopade, KI Ogungbemi… - Computational …, 2024 - Elsevier
This study has reported electro-optical and thermoelectric properties of double-double
perovskite CsKAgBi X 6 compound in the cubic structure using density functional theory …

Tailoring morphological, elastic, and thermodynamic properties of Ag2BeSnX4 (X = S, Se, Te) kesterites: a computational approach

J Guerroum, M AL-Hattab, K Rahmani… - Journal of Nanoparticle …, 2024 - Springer
In this study, a computational analysis based on density functional theory is conducted to
study the elastic, mechanical, vibrational, and thermodynamic properties of novel …

First principles investigations for structural, electronic, optical and elastic properties of Ag2BeSn (S/Se) 4 chalcogenide in kesterite and stannite phases with theoretical …

A Srivastava, A Mannodi-Kanakkithodi… - Physica B: Condensed …, 2023 - Elsevier
In the present work, density functional theory based computational analysis is carried out for
structural, electronic, optical, and mechanical properties of novel chalcogenide Ag 2 BeSn …

Structural, electronic, and optical studies of chalcogenides stannite Cu2CdSnX4 (X=S, Se, and Te): insights from the DFT study

J Guerroum, M Al-Hattab, L Moudou, K Rahmani… - Optoelectronics …, 2025 - Springer
In this paper, we have calculated the structural, electronic, and optical properties of
chalcogenide stannite Cu2CdSnX4 (X= S, Se, Te) materials. The calculations are based on …