A new lead free double perovskites K2Ti (Cl/Br) 6; a promising materials for optoelectronic and transport properties; probed by DFT

T Ghrib, A Rached, E Algrafy, IA Al-nauim… - Materials Chemistry and …, 2021 - Elsevier
Double perovskites are outstanding materials for optoelectronic and renewable energy
applications. In the present study, we explored the optical and thermoelectric properties of K …

Electronic, magnetic and transport properties of anti-ferromagnetic semiconductor BaGd2X4 (XS, Se)

XP Wei, LL Du, J Shen, ZQ Sun, ZM Zhang… - Materials Science in …, 2024 - Elsevier
Thermoelectric materials, which are a functional ones that directly convert heat energy into
electrical energy without any pollution, have attend widespread concentration. In the current …

First principle study of lead‐free double perovskites halides Rb2Pd(Cl/Br)6 for solar cells and renewable energy devices: A quantum DFT

Q Mahmood, M Younas, MGB Ashiq… - … Journal of Energy …, 2021 - Wiley Online Library
Lead‐free double perovskites are promising materials for environmental friendly
photovoltaics and other optoelectronics. In this article, optical, thermoelectric, and …

Half-metallic ferromagnetism and thermoelectric properties of double perovskites Rb2Z (Cl/Br) 6 (Z= Ta, W, Re)

TH Flemban, T Zelai, Q Mahmood, AAS Devi… - Journal of Alloys and …, 2022 - Elsevier
The charge and spin degrees of freedom of electrons employed together introduce a new
field of electronics, known as spintronics, which has multifunctional applications in data …

Investigation of electronic, optical, and thermoelectric properties of half-metallic spinel X2NO4 (X= B, Al): First-principles calculations

AY Al-Reyahi, S Al Azar, AA Mousa, SS Essaoud… - Computational …, 2023 - Elsevier
The cubic spinel structure of B 2 NO 4 and Al 2 NO 4 was investigated using ab-initio
calculations for a better understanding of their electronic, bonding, and thermo-optical …

First-principles calculations to investigate structural, mechanical, electronic, optical, and thermoelectric properties of novel cubic double Perovskites X2AgBiBr6 (X= Li …

NA Aqtash, SM Al Azar, AY Al-Reyahi… - Molecular …, 2023 - Taylor & Francis
ABSTRACT Structural, elastic, electronic, optical, and thermoelectric properties of cubic
double perovskites X2AgBiBr6 (X= Li, Na, K, Rb, Cs) were investigated using the density …

Analysis of Mg-based spinels MgGd2X4 (X= S, Se) for spintronic and thermoelectric device applications: Ab-initio calculations

NA Noor, MA Majeed, MA Khan, S Niaz… - Materials Science in …, 2022 - Elsevier
The spin-dependent magnetic, thermoelectric, and electronic characteristics of Mg-based
spinels MgGd 2 X 4 (X= S, Se) are investigated using density functional theory (DFT) …

Comparative DFT-based investigation of physical properties of Cs2MBiBr6 (M= Ag, Cu, and Au) Perovskites: Sustainable materials for renewable energy

A Ayyaz, G Murtaza, A Ahmed, SM Ramay… - Computational …, 2024 - Elsevier
The structural, elastic, optoelectronic, optical, and thermoelectric features of Cs 2 MBiBr 6
(M= Ag, Cu, and Au) were investigated through density functional theory (DFT) analysis. The …

Study of optoelectronic and transport properties of MgLu2Z4 (Z= S, Se) spinels for optoelectronic and energy harvesting applications

GM Mustafa, NA Noor, MW Iqbal, M Sajjad… - Materials Science in …, 2021 - Elsevier
Intense research has been done to build materials that are potential candidates for energy
storage applications. Spinels are of great interest in this respect because they have vast …

First principle study of optoelectronic and thermoelectric properties of magnesium based MgX2O4 (X= Sb, Bi) spinels

M mana Al-anazy, T Zelai, A Rahim, AA AlObaid… - Journal of Solid State …, 2021 - Elsevier
The structural, electronic, optical, and thermoelectric properties of MgX 2 O 4 (X​=​ Sb, Bi)
are addressed by density functional theory (DFT). The thermodynamic stability is confirmed …