Tuning of structural, elastic, electronic, optical, and thermodynamic properties of TlCrX2 (X=S, Se) for optoelectronic and electronic devices DOI

M. Babu,

Md. Shahazan Parves,

M. A. Rayhan

et al.

New Journal of Chemistry, Journal Year: 2024, Volume and Issue: 49(6), P. 2274 - 2290

Published: Dec. 30, 2024

For the first time, first-principles investigations using density functional theory (DFT) were thoroughly conducted on structural, mechanical, optical, anisotropic, thermodynamic and electronic properties of TlCrX 2 (X = S, Se) materials.

Language: Английский

A DFT Approach to Study the Vacancy Ordered lead free Double Inorganic Perovskites Na2PtX6 (X = Cl, Br) for Sustainable Technologies DOI
Ammar M. Tighezza,

Abrar Nazir,

Ejaz Ahmad Khera

et al.

Journal of Inorganic and Organometallic Polymers and Materials, Journal Year: 2024, Volume and Issue: unknown

Published: Aug. 28, 2024

Language: Английский

Citations

11
Optical band gap modulation in functionalized chitosan biopolymer hybrids using absorption and derivative spectrum fitting methods: A spectroscopic analysis DOI Creative Commons
Dyari Mustafa Mamand,

Dana S. Muhammad,

Daron Q. Muheddin

et al.

Scientific Reports, Journal Year: 2025, Volume and Issue: 15(1)

Published: Jan. 25, 2025

Language: Английский

Citations

1
A DFT-based determination of the physical attributes of Cs2InBiF6 fluoroperovskite by using multiple potentials DOI
Hudabia Murtaza,

Quratul Ain,

Ahmed S. Jbara

et al.

Optical and Quantum Electronics, Journal Year: 2024, Volume and Issue: 56(9)

Published: Aug. 24, 2024

Language: Английский

Citations

5
Density functional theory based computation of the optoelectronic properties of double perovskites A2InAgBr6 (A= Na, Cs, Rb, and K) and their performance assessment as absorber for photovoltaic applications DOI
Gagan Kumar, Babban Kumar Ravidas, Sagar Bhattarai

et al.

Materials Science in Semiconductor Processing, Journal Year: 2025, Volume and Issue: 190, P. 109269 - 109269

Published: Jan. 23, 2025

Language: Английский

Citations

0
Unveiling the multifunctional potential of K2YCuX6 (X=Cl,Br): Structural, mechanical and optical insights for renewable energy frontiers DOI
Junaid Khan, Ashim Dutta,

Tahani I. Al-Muhimeed

et al.

International Journal of Modern Physics B, Journal Year: 2025, Volume and Issue: unknown

Published: April 17, 2025

This study investigates the structural, electronic, optical and mechanical properties of K 2 YCuX 6 ([Formula: see text]) using advanced density functional theory (DFT) within full potential linearized augmented plane wave (FP-LAPW) framework. Structural stability was validated through tolerance factor calculations, yielding values 0.96 0.97 for YCuCl YCuBr , respectively, while formation energy analysis confirmed thermodynamic with [Formula: text]1.71 text]1.73[Formula: text]eV/atom. Mechanical ensured by satisfying Born criteria. Elastic anisotropy revealed from anisotropic which is found to be 1.71 1.73 text]). Electronic structure direct band gaps 2.18[Formula: text]eV 1.84[Formula: attributed significant p,d-hybridization between Cu-3d halogen-p orbitals. Optical exhibited strong absorption across visible ultraviolet regions, coefficients exceeding 10 5 text]cm[Formula: text]. Collectively, findings demonstrate multifunctional nature text]), establishing them as candidates next-generation solar cells optoelectronic devices.

Language: Английский

Citations

0
Mott interactions driven insulating behaviour in Ruthenium based double perovskites: A2SmRuO6 (A = Ba & Sr) DOI
Sahil Dani, Rabia Pandit, Anand Babu

et al.

Journal of Alloys and Compounds, Journal Year: 2024, Volume and Issue: 1006, P. 176184 - 176184

Published: Aug. 28, 2024

Language: Английский

Citations

1
Tuning of structural, elastic, electronic, optical, and thermodynamic properties of TlCrX2 (X=S, Se) for optoelectronic and electronic devices DOI

M. Babu,

Md. Shahazan Parves,

M. A. Rayhan

et al.

New Journal of Chemistry, Journal Year: 2024, Volume and Issue: 49(6), P. 2274 - 2290

Published: Dec. 30, 2024

For the first time, first-principles investigations using density functional theory (DFT) were thoroughly conducted on structural, mechanical, optical, anisotropic, thermodynamic and electronic properties of TlCrX 2 (X = S, Se) materials.

Language: Английский

Citations

0