Mapping structural, electronic and optoelectronics features in Na2TlSbY6 (Y = Cl,Br): Implications for next-generation photovoltaics DOI
Junaid Khan, Waqar Uddin, Ashim Dutta

et al.

Polyhedron, Journal Year: 2024, Volume and Issue: unknown, P. 117381 - 117381

Published: Dec. 1, 2024

Language: Английский

Comparative study of solar cells based on triple and graded absorber layers with the compound CsSn1-xGexI3: numerical study and optimization. DOI
Nabil Bouri,

Hafsa Diyagh,

Amina Lemnawar

et al.

Journal of Physics and Chemistry of Solids, Journal Year: 2025, Volume and Issue: unknown, P. 112561 - 112561

Published: Jan. 1, 2025

Language: Английский

Citations

2
First Principles Studies on Structural, Elastic, Electronic, Optical Properties of MgSrPb and MgSrSi Half Heusler Alloys DOI Creative Commons
Junaid Khan, Ashim Dutta,

T. Mundad

et al.

Journal of Inorganic and Organometallic Polymers and Materials, Journal Year: 2025, Volume and Issue: unknown

Published: Jan. 13, 2025

Language: Английский

Citations

0
Investigating Structural and Electronic Features, Band Gap Modulation, and Optical Absorption in ASnCl₃ (A = Na, K) Perovskites for Optoelectronic Applications DOI
Dhan Raj Lawati, Junaid Khan, Ashim Dutta

et al.

Solid State Communications, Journal Year: 2025, Volume and Issue: unknown, P. 115850 - 115850

Published: Jan. 1, 2025

Language: Английский

Citations

0
Insight to structural, mechanical, electronic and optical properties of YSbPd and YSbPt half Heusles: an ab-initio investigation DOI
Junaid Khan, Dhan Raj Lawati, Ashim Dutta

et al.

Optical and Quantum Electronics, Journal Year: 2025, Volume and Issue: 57(2)

Published: Jan. 30, 2025

Language: Английский

Citations

0
First‐Principles Investigation of Structural, Elastic, Electronic, and Optical Properties of AcMO3 (M = B, Sc) Perovskites DOI Open Access

Uchit Chaudhary,

Suraj Chaudhary,

Dinesh Kumar Yadav

et al.

physica status solidi (b), Journal Year: 2025, Volume and Issue: unknown

Published: Feb. 16, 2025

In this study, a detailed exploration of the structural, elastic, electronic, and optical properties AcMO 3 (M = B, Sc) perovskites is offered, utilizing first‐principles calculations with both generalized gradient approximation (GGA) modified Becke–Johnson (mBJ) methods. The negative formation cohesive energies these compounds confirm their thermodynamic stability. calculated value Goldschmidt's tolerance factor 0.99 for materials, indicating structural stabilities in cubic phases. investigations elastic convey AcBO to be more resistant pressure‐induced volume changes, shape deformation, rigid compared AcScO . Further, they are found brittle nature show anisotropic behavior. Additionally, higher Debye temperature suggests stiffer atomic bonds potentially superior thermal conductivity. electronic structure analysis identifies direct bandgap 0.785 eV 3.434 within GGA framework while values increase 1.900 4.69 eV, respectively, application mBJ method, showing semiconducting nature. analyses significant UV absorption, absorption coefficients far exceeding respective bandgaps.

Language: Английский

Citations

0
Unveiling the potential of hetero-atom substitution in niobium oxide hydride materials: A computational insights to next-generation li-ion batteries DOI
Muhammad Moin,

Mehrunisa Moin,

Hairong Zhao

et al.

Journal of Energy Storage, Journal Year: 2025, Volume and Issue: 114, P. 115883 - 115883

Published: Feb. 19, 2025

Language: Английский

Citations

0
A DFT study of perovskite type halides KXCl3 (X = Be, Ca): Structural, electronic and mechanical properties. DOI

Sonia Chebouki,

O. Nemiri,

F. Oumelaz

et al.

Chemical Physics Letters, Journal Year: 2025, Volume and Issue: unknown, P. 142038 - 142038

Published: March 1, 2025

Language: Английский

Citations

0
From phase transitions to photonics performance: First-principles exploration of InXAl1−XP (x = 0.0 0.25, 0.5, 0.75 and 1) ternary alloys for next-generation optoelectronics DOI

Sonia Chebouki,

O. Nemiri,

F. Oumelaz

et al.

Polyhedron, Journal Year: 2025, Volume and Issue: unknown, P. 117514 - 117514

Published: March 1, 2025

Language: Английский

Citations

0
Computational Insights into the structural, electronic, mechanical, and optical properties of Cu, Ge, and Au-doped CsTiO3 for Optoelectronic Applications DOI
Tehreem Fatima, Abdul Waheed Anwar, M. Basit Shakir

et al.

Computational Condensed Matter, Journal Year: 2025, Volume and Issue: unknown, P. e01056 - e01056

Published: May 1, 2025

Language: Английский

Citations

0
First principles study on the structural stability, mechanical stability and optoelectronic properties of alkali-based single halide perovskite compounds XMgI3 (X = Li/Na): DFT insight DOI Creative Commons

Kefyalew Wagari Guji,

Tesfaye Abebe Geleta, Nabil Bouri

et al.

Nanoscale Advances, Journal Year: 2024, Volume and Issue: 6(17), P. 4479 - 4491

Published: Jan. 1, 2024

Metal-halide perovskites are recognized as cutting-edge solar energy technology, boasting remarkable absorption capabilities, minimal environmental impact, and cost-effectiveness. This study delves into the structural stability, mechanical optoelectronic properties of lead-free halide perovskites, specifically XMgI

Language: Английский

Citations

2