Novel Tl2SnX6 (X=Cl,Br) double perovskites for photovoltaic applications: A DFT insight DOI
Redi Kristian Pingak, Albert Zicko Johannes, Nikodemus U.J. Hauwali

et al.

Computational Condensed Matter, Journal Year: 2024, Volume and Issue: 41, P. e00979 - e00979

Published: Nov. 13, 2024

Language: Английский

Unraveling lead-free Fr-based perovskites FrQCl3 (Q = Ca, Sr) and their pressure induced physical properties: DFT analysis for advancing optoelectronic performance DOI
Asif Hosen, Md. Adil Hossain, Mohammed S. Abu-Jafar

et al.

Journal of Physics and Chemistry of Solids, Journal Year: 2024, Volume and Issue: 193, P. 112211 - 112211

Published: July 22, 2024

Language: Английский

Citations

21
Novel KXBr3 (X = Ca, Sr, Ba) lead-free halide perovskites for optoelectronic applications: A DFT investigation of mechanical and optoelectronic properties DOI
Redi Kristian Pingak, Zakarias Seba Ngara, Albert Zicko Johannes

et al.

Computational Condensed Matter, Journal Year: 2024, Volume and Issue: 40, P. e00928 - e00928

Published: June 18, 2024

Language: Английский

Citations

9
DFT Investigations of Non‐Toxic Perovskites RbZnX3 (X = F, Cl, and Br): Analyzing the Structural, Electrical, Optical, Mechanical, and Thermodynamic Properties for Suitable Optoelectronic Applications DOI Open Access

Md. Bayjid Hossain Parosh,

Mohshina Binte Mansur,

Nusrat Jahan Nisha

et al.

International Journal of Quantum Chemistry, Journal Year: 2025, Volume and Issue: 125(4)

Published: Feb. 10, 2025

ABSTRACT Comparative exploration of structural, population analysis, mechanical, electronic, optical, and magnetic properties a zinc‐based single, non‐toxic, inorganic halide‐based novel perovskite compound RbZnX 3 (X = F, Cl, Br) without applying pressure by using GGA‐PBE functional within the CASTEP code. Systematic investigations show mechanically stable with lattice parameters unit cell 4.25, 5.01, 5.50 Å, indirect bandgaps 3.637, 1.387, 0.103 eV for RbZnF , RbZnCl RbZnBr respectively. Band gap data shows that is semiconductor in nature, can be an ideal photovoltaic material. From CDD all three perovskites combination metallic ionic bonding. Computed optical ensure this beneficial PES EUV‐based applications, like‐ anti‐reflection surface coating optoelectronics like solar cells, it promising element radiation shielding, spectroscopy, biotech fields, as well high absorption infrared sectors. High reflectivity makes them suitable Mechanical these studied elements' ductility, machinability, anisotropy. Absorption diminish where energy loss maximum. For being diamagnetic, superconductors, electromagnetic materials testing Moreover, study focuses on various applications possibilities compound. Materials are found ductile has excellent shear bulk modulus. exhibits more significant fracture plastic deformation resistance than . Moderate elasticity, flexibility, strength make applications. The phonon calculation indicates dynamic stability, whereas instability been observed An increase Debye temperature correlates improved elastic modulus, elevated sound velocity, higher melting temperature. heat capacity at ( T < θ D ) dispersion or entropy.

Language: Английский

Citations

1
Novel TlGeX (X=Cl,Br) Double Perovskites for Solar Cell, Optoelectronic, and Thermoelectric Applications: A DFT Investigation DOI Creative Commons
Redi Kristian Pingak, A. Harbi, Soukaina Bouhmaidi

et al.

Chemical Physics Impact, Journal Year: 2024, Volume and Issue: unknown, P. 100749 - 100749

Published: Sept. 1, 2024

Language: Английский

Citations

5
Optoelectronic, photovoltaic and thermoelectric properties of the inorganic double perovskite Rb 2 GeBr 6 for eco-friendly technologies DOI Creative Commons

A. Jabar,

Y. Selmani, S. Benyoussef

et al.

Research Square (Research Square), Journal Year: 2025, Volume and Issue: unknown

Published: March 3, 2025

Abstract This research investigates the halide double perovskite Rb2GeBr6 as a promising candidate for photovoltaic and thermoelectric applications. Its structural, mechanical, dynamic, optical, electronic characteristics, well its performance, were examined using density functional theory (DFT). Additionally, properties evaluated semi-classical Boltzmann transport combined with DFT. The optimized geometry of confirmed cubic structure lattice constants = b c 10.192 Å. In addition, this material proved to be mechanically dynamically stable. material’s anisotropic nature brittle, covalent bonds also evident from mechanical properties. Electronic analysis revealed semiconducting behavior, showing direct bandgap 1.704 eV. Optical features demonstrated high absorption, surpassing 104/cm in visible spectrum, supporting use devices. evaluations indicated figure merit (ZT) approaching 0.7 at temperatures above 100 K, highlighting strong

Language: Английский

Citations

0
Structural, electronic, optical, and magnetic properties of NbFePb2O6 ferromagnetic semiconductor double perovskite compound DOI
Mohammed Elamin Ketfi, Saber Sâad Essaoud,

Anas Y. Al‐Reyahi

et al.

Chemical Physics Letters, Journal Year: 2025, Volume and Issue: unknown, P. 142022 - 142022

Published: March 1, 2025

Language: Английский

Citations

0
The incorporation of Cs and K into the crystal structure of Rb2SnBr6 double perovskite: A DFT perspective DOI
Redi Kristian Pingak, A. Harbi, Fidelis Nitti

et al.

Materials Science in Semiconductor Processing, Journal Year: 2024, Volume and Issue: 186, P. 109044 - 109044

Published: Oct. 30, 2024

Language: Английский

Citations

3
Novel Tl2SnX6 (X=Cl,Br) double perovskites for photovoltaic applications: A DFT insight DOI
Redi Kristian Pingak, Albert Zicko Johannes, Nikodemus U.J. Hauwali

et al.

Computational Condensed Matter, Journal Year: 2024, Volume and Issue: 41, P. e00979 - e00979

Published: Nov. 13, 2024

Language: Английский

Citations

1