Novel Tl2GeX6 (X=Cl,Br) double perovskites for solar cell, optoelectronic, and thermoelectric applications: A DFT investigation

Novel Tl2GeX6 (X=Cl,Br) double perovskites for solar cell, optoelectronic, and thermoelectric applications: A DFT investigation

This study aims to investigate the structural, mechanical, optical, electronic, and thermoelectric properties of novel double perovskites Tl2GeCl6 and Tl2GeBr6. The Quantum Espresso code was employed to perform the Density Functional Theory (DFT) calculation on the perovskites’ characteristics. The...

Full description

Saved in:

Bibliographic Details
Main Authors:	Redi Kristian Pingak, Amine Harbi, Soukaina Bouhmaidi, Albert Z. Johannes, Nikodemus U.J. Hauwali, Wahidullah Khan, Fidelis Nitti, David Tambaru, M. Moutaabbid, Larbi Setti
Format:	Article
Language:	English
Published:	Elsevier 2024-12-01
Series:	Chemical Physics Impact
Subjects:	Ge-based perovskites Optoelectronic properties Thermoelectric properties DFT Quantum espresso Solar cells
Online Access:	http://www.sciencedirect.com/science/article/pii/S2667022424002937
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

First-principles calculations to investigate the structural, elastic and thermodynamic properties of full-Heusler MgXY2 (X = Zn, Cd, Y = Ag, Au, Cu) compounds
by: Tahsin Özer, et al.
Published: (2025-05-01)

First principles calculations of mechanical, electronic, thermoelectric and thermal properties of ZnCu
by: Shashit Kumar Yadav, et al.
Published: (2025-05-01)

Corrigendum to: Structural and Thermodynamic Properties of Cu2ZnSnS4 Material: Theoretical Prediction (AWUTP, 65 (2023) 160-170, DOI: 10.2478/AWUTP-2023-0012)
by: Boutahar L., et al.
Published: (2024-12-01)

Insight into structural, Opto-electronic and elastic properties of lead-free double perovskites Cs2TlInX6 (X = Cl, Br and I) for optoelectronic applications: A first principles calculations
by: Nimra Ehsan, et al.
Published: (2025-07-01)

Espresso Book Machine (EBM) and Libraries
by: Emre Çetin
Published: (2010-06-01)

First-Principles Prediction of Enhanced Photocatalytic Activity in Cu-Doped ZnTiO<sub>3</sub> by Replacing Zinc and Titanium
by: Sujeet Kumar Pandey, et al.
Published: (2024-05-01)

The nitrogen-vacancy defect in Si1-xGex
by: Stavros-Richard. G. Christopoulos, et al.
Published: (2025-03-01)

Code dependence of calculated crystalline electron densities. Possible lessons for quantum crystallography
by: Bruno Landeros-Rivera, et al.
Published: (2025-05-01)

Ab-initio simulation of hydrogenated graphene properties
by: V. V. Murav’ev, et al.
Published: (2022-01-01)

Protein contents and antioxidant properties of pleurotus ostreatus cultivated on tea and espresso wastes
by: Ayşenur Yılmaz, et al.
Published: (2017-12-01)

Protein contents and antioxidant properties of pleurotus ostreatus cultivated on tea and espresso wastes
by: Ayşenur Yılmaz, et al.
Published: (2017-12-01)

Study on electronic transport and optoelectronic properties of semiconductor 2D Ge₂Y₂ (Y = As, P, N)
by: Jiabao Liao, et al.
Published: (2025-04-01)

Portable grazing exit X-ray fluorescence system using a low-power X-ray tube
by: Ramon Silva dos Santos, et al.
Published: (2019-02-01)

Fabrication and Characterization of Physical Vapour Deposition Derived Amorphous Co₁₇Fe₅₄Ni₂₉ Thin Film for Magnetic Sensing Applications
by: S. Vimala Gayathri, et al.
Published: (2025-01-01)

Acousto-optic properties of GexS100–x glasses and acousto-optic modulator on their basis
by: D. I. Bletskan, et al.
Published: (2014-12-01)

Thermoelectric Properties of Oblique SiGe Whiskers
by: A. Druzhinin, et al.
Published: (2016-06-01)

Effect of Temperature and Storage on Coffee’s Volatile Compound Profile and Sensory Characteristics
by: Magdalena Gantner, et al.
Published: (2024-12-01)

First-principles investigation of structural, electronic, optical, and thermoelectric properties of Li2X (X = Te, Se, S) chalcogenides for energy and optoelectronic applications
by: Muhammad Uzair, et al.
Published: (2025-08-01)

Comparative study by DFT method of physical properties of monolayer and bulk InX (X=P, As and Sb)
by: Hamza Imtki, et al.
Published: (2025-05-01)

Sum-peak method with two NaI(Tl) crystals: 68(Ge+Ga) standardization
by: Estela Maria Oliveira, et al.
Published: (2019-10-01)

Outstanding mechanical and magnetocaloric properties of MnCoGe alloy fabricated through hot pressing sintering
by: Jianyong Wang, et al.
Published: (2024-11-01)

SILICON-GERMANIUM NANOSTRUCTURES WITH GERMANIUM QUANTUM DOTS FOR OPTOELECTRONIC APPLICATIONS
by: A. V. Mudryi, et al.
Published: (2015-04-01)

Chemical composition, antioxidant activity, and sensory profile of espresso-based Arabica coffee from different bean origins
by: Nadia Fitri, et al.
Published: (2025-01-01)

Investigation of the structural, electronic, thermoelectric and optoelectronic properties of bulk BiSb $$(Te_{1-x}Se_x)_3$$ ( T e 1 - x S e x ) 3 alloys: DFT approach
by: Oghenekevwe Timothy Uto, et al.
Published: (2025-08-01)

Electrophysical Properties of Ge/Cr Thin Films
by: M.S. Desai, et al.
Published: (2011-01-01)

A micro-alloyed Mg-Zn-Ge alloy as promising anode for primary Mg-air batteries
by: Pingli Jiang, et al.
Published: (2024-10-01)

DFT analysis of structural, electronic, optical, and thermodynamic properties of LiXI3 (where X = Ca, Sr, Ba) halide perovskites for optoelectronics
by: Md. Tarekuzzaman, et al.
Published: (2025-07-01)

Simulating characteristics of Si/Ge tandem monolithic solar cell with Si1-xGex buffer layer
by: A. B. Gnilenko, et al.
Published: (2015-12-01)

Ultra‐Thin Strain‐Relieving Si1−xGex Layers Enabling III‐V Epitaxy on Si
by: Trevor R. Smith, et al.
Published: (2025-02-01)

Influence of the Composition on the Thermoelectric and Electro-physical Properties of Ge-Sb-Te Thin Films for Phase Change Memory Application
by: P.I. Lazarenko, et al.
Published: (2016-10-01)

The Effect of annealing temperature on the optical properties of (Cu2S)100-x( SnS2 )x thin films
by: Baghdad Science Journal
Published: (2014-06-01)

Probing the physical properties of LiSbX3 (X = Cl, F) halides perovskites for optoelectronic applications
by: Izzat Khan, et al.
Published: (2025-05-01)

Fabrication, properties and application of Ge-on-GaAs thin nanoheterogeneous films
by: E. F. Venger, et al.
Published: (2014-08-01)

Josef Tropper and Rebecca Hasselbach-Andee, Classical Ethiopic: A Grammar of Geˁez, Including Sample Texts and a Glossary
by: Maija Priess
Published: (2023-03-01)

Impact of Temperature and Doping on the Performance of <inline-formula><tex-math notation="LaTeX">${{\bf Ge}}/{{\bf G}}{{{\bf e}}_{1 - {\boldsymbol{x}}}}{{\bf S}}{{{\bf n}}_{\boldsymbol{x}}}/{{\bf Ge}}$</tex-math></inline-formula> Heterojunction Phototransistors
by: Harshvardhan Kumar, et al.
Published: (2020-01-01)

Thermodynamic properties of the liquid Hg-Tl alloys determined from vapour pressure measurements
by: Gierlotka W., et al.
Published: (2002-01-01)

An overview study on the TL and OSL dosimetry patent processes over time
by: P. B. R. Gasparian, et al.
Published: (2023-03-01)

Investigation of the physical properties and pressure-induced band gap tuning of Sr3ZBr3 (Z=As, Sb) for optoelectronic and thermoelectric applications: A DFT - GGA and mBJ studies
by: Md. Adil Hossain, et al.
Published: (2024-12-01)

Comparative simulation and experimental investigations on Ba1-xCaxTiO3 perovskites for optical and thermoelectric applications
by: Muhammad Tauseef Qureshi, et al.
Published: (2025-07-01)

Effect of Superstoichiometric Bismuth Addition on the Structure and Dielectric Characteristics of the Solid Solutions (1−<i>x</i>)BiFeO<sub>3</sub>-<i>x</i>BaTiO<sub>3</sub>
by: Nikita A. Boldyrev, et al.
Published: (2025-01-01)