First principles study of Rb2NaGaX6 (X = Br, Cl) double perovskites: Structural, mechanical, vibrational, electronic, optical, SLME, thermoelectric and thermodynamic properties for solar cell applications

QR Code

First principles study of Rb2NaGaX6 (X = Br, Cl) double perovskites: Structural, mechanical, vibrational, electronic, optical, SLME, thermoelectric and thermodynamic properties for solar cell applications

The Density Functional Theory (DFT) was employed to calculate the mechanical, vibrational, structural, electronic, SLME, thermoelectric, optical, and thermodynamic properties of a double perovskite material, Rb2NaGaX6 (X = Br, Cl). The first principles computations were conducted using CASTEP and Qu...

Full description

Bibliographic Details
Published in:	Journal of Physics and Chemistry of Solids
Main Author:	Rehman Z.U.; Khan M.R.; Saddiqa A.; Sikiru S.; Khan M.J.; Khan S.; Rizwan M.; Rehman B.
Format:	Article
Language:	English
Published:	Elsevier Ltd 2025
Online Access:	https://www.scopus.com/inward/record.uri?eid=2-s2.0-85211038514&doi=10.1016%2fj.jpcs.2024.112489&partnerID=40&md5=3096f90c585636661717bde031213dc5

Similar Items

First principles study of Rb2NaGaX6 (X = Br, Cl) double perovskites: Structural, mechanical, vibrational, electronic, optical, SLME, thermoelectric and thermodynamic properties for solar cell applications
by: Rehman, et al.
Published: (2025)

First principle study of X2GaAgCl6 (X = Cs, Rb) double perovskites: structural, mechanical, vibrational, electronic, optical, SLME, thermoelectric, and thermodynamic properties for solar cell applications
by: Rehman Z.U.; Rehman M.A.; Khan M.R.; Rehman B.; Sikiru S.; Rizwan M.; Chafi M.; Usman M.
Published: (2024)

Exploring the effect of the bromo- and iodo-halide(s) in the two-dimensional hybrid perovskites (H2-2AMP)PbX4 (X=Br and I) into the structural, chemical and optical properties
by: Ramli A.; Wan Ismail W.I.N.; Sepeai S.; Abdul Yami N.F.N.; Ali A.M.M.
Published: (2024)

Exploring the effect of the bromo- and iodo-halide(s) in the two-dimensional hybrid perovskites (H2-2AMP)PbX4 (X=Br and I) into the structural, chemical and optical properties
by: Ramli, et al.
Published: (2024)

Metal-Doped perovskite oxide Ba(1-x)Sr(x)TiO3 as electron transport layer for enhanced photovoltaic performance: An FDTD study
by: Mahmood M.; Sobayel K.; Noor K.; Mohd Izhar Sapeli M.; Mofazzal Hossain M.; Nur-E Alam M.; Adib Ibrahim M.; Soliman M.S.; Tariqul Islam M.
Published: (2024)

Stabilizing XPbI3(X = MA, FA and Cs) cubic perovskites by monolayer Ag4Se2deposition
by: Chang Y.H.R.; Yeoh K.H.; Lim T.L.; Lim K.-G.; Tuh M.H.
Published: (2022)

Improved photovoltaic properties of ((CH3NH3)1−xCsx)3Bi2I9: (x = 0−1.0) hybrid perovskite solar cells via a hot immersion method
by: Achoi M.F.; Kato S.; Kishi N.; Soga T.
Published: (2024)

Hydrogen Storage Capacity of Lead-Free Perovskite NaMTH3(MT=Sc, Ti, V): A DFT Study
by: Ur Rehman Z.; Rehman M.A.; Alomar S.Y.; Rehman B.; Awais M.; Amjad M.; Sikiru S.; Ali E.M.; Hamad A.
Published: (2024)

Hydrogen Storage Capacity of Lead-Free Perovskite NaMTH3 (MT=Sc, Ti, V): A DFT Study
by: Ur Rehman, et al.
Published: (2024)

The synthesis of VACNTs grown on MgxZn1-xO (0< x <0.3) template
by: Muhamad S.; Abu Bakar S.; Ahmad R.; Ahmad A.; Siran Y.M.; Rejab S.A.M.; Jaril Asis A.; Tahirruddin S.; Abdullah S.; Rusop M.
Published: (2011)

Conductivity studies on Li 1-XAl xTi 2-X(PO 4) 3 (X=0.0-0.5) due to the addition of Al 3+ trivalent cation
by: Hamidi M.; Mohamed S.N.; Yahya M.Z.A.
Published: (2012)

Band gap energies of Li2xMg(1-x)O materials synthesized by the sol-gel method
by: Chayed N.F.; Badar N.; Rusdi R.; Azahidi A.; Kamarulzaman N.
Published: (2013)

Recent advancements in technology projection on electric double layer effect in battery recycling for energy storage
by: Sikiru S.; Dele-Afolabi T.T.; Yeganeh Ghotbi M.; Rehman Z.U.
Published: (2024)

Hydrogen integration in power grids, infrastructure demands and techno-economic assessment: A comprehensive review
by: Sikiru S.; Adedayo H.B.; Olutoki J.O.; Rehman Z.U.
Published: (2024)

Synthesis, structural and optical properties of mesostructured, X-doped NiO (x = Zn, Sn, Fe) nanoflake network films
by: Mamat M.H.; Parimon N.; Ismail A.S.; Shameem Banu I.B.; Sathik Basha S.; Rani R.A.; Zoolfakar A.S.; Malek M.F.; Suriani A.B.; Ahmad M.K.; Rusop M.
Published: (2020)

Study on the surface segregation of mixed ionic-electronic conductor lanthanum-based perovskite oxide La1−xSrxCo1−yFeyO3−δ materials
by: Safian S.D.; Abd Malek N.I.; Jamil Z.; Lee S.-W.; Tseng C.-J.; Osman N.
Published: (2022)

Kinetics and thermodynamic analysis of palm oil decanter cake and alum sludge combustion for bioenergy production
by: Abioye K.J.; Harun N.Y.; Sufian S.; Yusuf M.; Khan M.I.; Jagaba A.H.; Sikiru S.; Waqas S.; Kamyab H.; Al-Enizi A.M.; Sehgal S.S.; Gupta M.; Rezania S.; Ibrahim H.
Published: (2023)

Retirement Village Design Features: Generation X’s Expectation
by: Bohari A.A.M.; Julaihi F.A.; Kipli K.; Azman M.A.; Amirul S.R.; Hu X.
Published: (2024)

Retirement Village Design Features: Generation X's Expectation
by: Bohari, et al.
Published: (2024)

Boosting the solar conversion efficiency of MoSe2/PtX2 (X = O, S) vdW heterostructure by strain and electric field engineering
by: Chang Y.H.R.; Yeoh K.H.; Jiang J.; Khong H.Y.; Mahat M.M.; Chai S.S.; Liew F.K.; Tuh M.H.
Published: (2022)

A DFT study of the chemical and optical properties of 7-atom Ag-X [X = Li, Na] nanoalloys for potential applications in opto-electronics and catalysis
by: Debnath S.; Said S.M.; Rabilloud F.; Chatterjee A.; Roslan M.F.; Mainal A.; Mahmood M.S.
Published: (2015)

Analysis of the influence of the traps on the AlGaN/GaN MOSHEMT characteristics for low leakage power devices
by: Islam N.; Baharin M.S.N.S.; Rahim A.F.A.; Khan M.F.A.J.; Ghazali N.A.; Bakar A.S.A.; Mohamed M.F.P.
Published: (2024)

Insight into the structural, chemical, optical and conductivities of (C6H10N2)PbBr2I2 mixed-halide hybrid perovskite produced entirely in ambient air condition
by: Ramli A.; Izhan Nawawi Wan Ismail W.; Nazari Abu Bakar M.; Malik Marwan Ali A.; Sepeai S.
Published: (2022)

Voltammetric determination of reactive black 5 (RB5) in waste water samples from the batik industry; [Penentuan voltammetrik bagi reaktif black 5 (RB5) dalam sampel air sisa dari industri batik]
by: Zainudin N.S.; Yaacob M.H.; Muslim N.Z.M.
Published: (2016)

Correction to: The role of blockchain to secure internet of medical things (Scientific Reports, (2024), 14, 1, (18422), 10.1038/s41598-024-68529-x)
by: Ghadi Y.Y.; Mazhar T.; Shahzad T.; Amir khan M.; Abd‑Alrazaq A.; Ahmed A.; Hamam H.
Published: (2024)

Elastic and structural properties of (95-x)TeO2-5La2O3-xTiO2 Lanthanum tellurite glass system
by: Sapian I.N.; Yusof M.I.M.; Yahya A.K.
Published: (2014)

Ultraviolet enhanced inorganic graphenylene-like ZnMgX2 (X=O, S) for sensitive and reversible detection of toxic formaldehyde at room temperature: A first-principles study
by: Chang Y.H.R.; Abdullahi Y.Z.; Tuh M.H.; Lim T.L.
Published: (2024)

Ultraviolet enhanced inorganic graphenylene-like ZnMgX2 (X=O, S) for sensitive and reversible detection of toxic formaldehyde at room temperature: A first-principles study
by: Chang, et al.
Published: (2024)

Collision cascade and spike effects of X-ray irradiation on optoelectronic devices
by: Salleh S.; Abdul Amir H.F.; Kumar Tiwari A.; Pien Chee F.
Published: (2016)

Phase formation and critical temperature of (Tl0.5Pb0.5)Sr2Ca(Cu2-xCrx)O7-δ (x = 0 - 0.100) superconductor; [Pembentukan Fasa dan Suhu Genting Superkonduktor (Tl0.5Pb0.5)Sr2Ca(Cu2-xCrx)O7-δ (x = 0 - 0.100)]
by: YuSrianto E.; Jannah A.N.; Abd-Shukor R.
Published: (2021)

Electrical transport and low-field magnetoresistance properties of (La 1-xYbx)2/3Ca1/3MnO3 (x=0 to 0.12) ceramics
by: Aini N.A.; Yusof M.I.M.; Huda N.; Mohamed Z.; Yahya A.K.
Published: (2009)

Contrasting effects of Ca2+ and Ho3+ substitutions on superconductivity and excess conductivity of (Ho1-xCa x)(Ba2-yHoy)Cu3O7-δ
by: Maulud M.F.; Hamidi Z.S.; Yusof A.A.; Yusof M.I.M.; Yahya A.K.
Published: (2010)

Covid-19 Chest X-Ray Classification using Convolutional Neural Network
by: Moqbel M.A.A.A.; Radzi M.D.I.M.; Halim N.H.A.; Soh Z.H.C.; Osman M.K.; Saad Z.
Published: (2024)

Ionic and polaronic conduction in mixed ionic-electronic 98[20Li2O-xBi2O3-(80 − x)TeO2]-2Ag glass system
by: Sutrisno M.S.; Hisam R.
Published: (2024)

Ionic and polaronic conduction in mixed ionic-electronic 98[20Li2O-xBi2O3-(80-x)TeO2]-2Ag glass system
by: Sutrisno, et al.
Published: (2024)

Classification of Covid-19 Chest X-Ray Patients using Artificial Neural Network
by: Saad Z.; Ismafariza W.M.A.W.; Halim N.H.A.
Published: (2023)

Rainfall Data Assessment from X-Band Polarimetric Radar for Small Drainage Area
by: Hasan N.A.; Goto M.; Miyamoto K.; Iguchi M.; Tamunaidu P.; Ros F.C.
Published: (2024)

COVID-19 detection for chest X-ray images using local binary pattern
by: Sabri N.; Hamzah R.; Ibrahim S.; Abu Samah K.A.F.
Published: (2020)

Kinetic and Thermodynamic Studies of Transesterification Catalysed by Black Pepper Seed-Potassium Hydroxide Catalyst
by: Tan, et al.
Published: (2023)

Effects of mixed-alkali oxides on AC conductivity and dielectric properties of xNa2O-(20-x)K2O-30V2O5-50TeO2 glasses
by: Japari S.J.; Yahya A.K.; Hisam R.
Published: (2020)