Investigation of heavy thallium perovskites TlGeX3 (X= Cl, Br and I) for optoelectronic and thermoelectric applications: A DFT study

S Bouhmaidi, MB Uddin, RK **ak, S Ahmad… - Materials Today …, 2023 - Elsevier
The present investigation aims to explore the structural, electronic, elastic, optical and
thermoelectric properties of germanium-based heavy thallium halide perovskites TlGeX 3 …

A DFT investigation of lead-free TlSnX 3 (X= Cl, Br, or I) perovskites for potential applications in solar cells and thermoelectric devices

RK **ak, S Bouhmaidi, A Harbi, L Setti, F Nitti… - RSC …, 2023 - pubs.rsc.org
In the present study, the Density Functional Theory (DFT) was employed to computationally
investigate the potential application of newly developed lead-free perovskites with the …

Investigation of structural, electronic, elastic and optical properties of Ge-halide perovskites NaGeX3 (X= Cl, Br and I): A first-principles DFT study

RK **ak, S Bouhmaidi, L Setti - Physica B: Condensed Matter, 2023 - Elsevier
Lead-free perovskites are among materials that are currently most investigated for their
potential application in photovoltaic and optoelectronic applications due to their non-toxic …

Lead-free perovskites InSnX3 (X= Cl, Br, I) for solar cell applications: a DFT study on the mechanical, optoelectronic, and thermoelectric properties

RK **ak, A Harbi, M Moutaabbid… - Materials Research …, 2023 - iopscience.iop.org
This study aims to explore for the first time the mechanical, electronic, optical and
thermoelectric properties of cubic lead-free perovskites InSnBr 3 and InSnI 3 to investigate …

First-principles calculations to investigate lead-free double perovskites CsInSbAgX6 (X= Cl, Br and I) for optoelectronic and thermoelectric applications

S Bouhmaidi, A Harbi, RK **ak, A Azouaoui… - Computational and …, 2023 - Elsevier
In this study, novel lead-free double perovskites CsInSbAgX 6 (X= Cl, Br and I) are proposed
and theoretically investigated for the first time for their potential application in optoelectronic …

Ab initio study of structural, elastic, electronic, optical and thermoelectric properties of cubic Ge-based fluoroperovskites AGeF3 (A= K, Rb and Fr)

S Bouhmaidi, RK **ak, A Azouaoui, A Harbi… - Solid State …, 2023 - Elsevier
Structural, elastic, electronic, optical and thermoelectric properties of fluoroperovskites AGeF
3 (A= K, Rb, and Fr) have been investigated using Density Functional Theory (DFT) …

Structural, electronic, elastic, and optical properties of cubic BaLiX 3 (X= F, Cl, Br, or I) perovskites: an ab-initio DFT study

RK **ak, S Bouhmaidi, L Setti… - Indonesian Journal of …, 2023 - journal.ugm.ac.id
This study reports for the first time the theoretical prediction of structural, electronic, elastic
and optical properties of cubic BaLiCl 3, BaLiBr 3, and BaLiI 3 perovskites. The …

Vacancy-ordered CsRbGeCl6 and CsRbGeBr6 perovskites as new promising non-toxic materials for photovoltaic applications: a DFT investigation

RK **ak, A Harbi, S Bouhmaidi, F Nitti… - Chemical Physics, 2024 - Elsevier
In this study, we have proposed novel vacancy-ordered double perovskites, CsRbGeCl 6
and CsRbGeBr 6, and conducted computational analyses to investigate their mechanical …

Novel vacancy-ordered RbKGeCl6 and RbKGeBr6 double perovskites for optoelectronic and thermoelectric applications: an ab-initio DFT study

RK **ak, A Harbi, M Moutaabbid, F Nitti… - Physica …, 2024 - iopscience.iop.org
The present study examines the key characteristics of new vacancy-ordered halide double
perovskites, RbKGeCl 6 and RbKGeBr 6, encompassing the elastic, structural, mechanical …

Lead-free perovskites TlGeClxBr3-x (x= 0, 1, 2, 3) as promising materials for solar cell application: a DFT study

RK **ak, AZ Johannes, NUJ Hauwali… - Journal of Physics …, 2023 - iopscience.iop.org
This study investigates the structural parameters and the electronic properties of cubic
TlGeCl x Br 3-x (x= 0, 1, 2, 3) lead-free perovskites to evaluate their potential as absorbers in …