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

и другие.

New Journal of Chemistry, Год журнала: 2024, Номер 49(6), С. 2274 - 2290

Опубликована: Дек. 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.

Язык: 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

и другие.

Journal of Inorganic and Organometallic Polymers and Materials, Год журнала: 2024, Номер unknown

Опубликована: Авг. 28, 2024

Язык: Английский

Процитировано

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

и другие.

Scientific Reports, Год журнала: 2025, Номер 15(1)

Опубликована: Янв. 25, 2025

Язык: Английский

Процитировано

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

Quratul Ain,

Ahmed S. Jbara

и другие.

Optical and Quantum Electronics, Год журнала: 2024, Номер 56(9)

Опубликована: Авг. 24, 2024

Язык: Английский

Процитировано

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

и другие.

Materials Science in Semiconductor Processing, Год журнала: 2025, Номер 190, С. 109269 - 109269

Опубликована: Янв. 23, 2025

Язык: Английский

Процитировано

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

и другие.

International Journal of Modern Physics B, Год журнала: 2025, Номер unknown

Опубликована: Апрель 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.

Язык: Английский

Процитировано

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

и другие.

Journal of Alloys and Compounds, Год журнала: 2024, Номер 1006, С. 176184 - 176184

Опубликована: Авг. 28, 2024

Язык: Английский

Процитировано

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

и другие.

New Journal of Chemistry, Год журнала: 2024, Номер 49(6), С. 2274 - 2290

Опубликована: Дек. 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.

Язык: Английский

Процитировано

0