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RESEARCH PAPER · Materials Science in Semiconductor Processing · 2022

Structural, optoelectronic and thermoelectric properties of Cs-based fluoroperovskites CsMF3 (M= Ge, Sn or Pb)

yassin SELMANI, hicham Labrim, M. Mouatassime, L. Bahmad

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Structural, optoelectronic and thermoelectric properties of Cs-based fluoroperovskites CsMF3 (M= Ge, Sn or Pb)OriginalPressure-dependent physical properties of cesium–niobium oxide: a comprehensive study13Insights into structural, elastic, mechanical, opto-electronic, and thermoelectric properties of rubidium-based fluoroperovskites RbXF3 (X = Zn, Cd, Hg)9Ab initio study of structural, elastic, electronic, optical and thermoelectric properties of cubic Ge-based fluoroperovskites AGeF3 (A = K, Rb and Fr)61Investigation of structural, electronic, elastic and optical properties of Ge-halide perovskites NaGeX3 (X = Cl, Br and I): A first-principles DFT study85Optoelectronic and Thermoelectric Properties of the Perovskites: NaSnX3 (X = Br or I)—A DFT Study51Study of physical properties of the new inorganic perovskites LiSnX3 (X=Br or I): A DFT approach14Stretch effects on structural, electronic, optical, and thermoelectric features of LiGeBr3: A DFT calculations9An insight into the electronic, optical and magnetic properties of CeO2-X (X=Al, Ga) materials for optoelectronic applications3Thermoelectric properties of Mg-doped mercury selenide HgSe18Lead-free perovskites InSnX3(X = Cl, Br, I) for solar cell applications: a DFT study on the mechanical, optoelectronic, and thermoelectric properties53First-Principles Calculation of Structural, Electronic, and Optical Properties of Cubic Perovskite CsPbF36Comprehensive study of Cesium-Tantalum Oxide for electronic, optical and thermoelectric properties under the effect of pressure for energy applications13Impact of thickness on optoelectronic properties of α-MoO3 film photodetectors: Integrating first-principles calculations with experimental analysis6Magnetic and magnetocaloric characteristics of the mixed Graphullerene-like structure: A theoretical study6A Note on Stability of a Dopant for Perovskite Solar Cells: Dimerization of 2,2′-bis(trifluoromethyl)-[1,1′-biphenyl]-4,4′-diamine Iodine0Lead-free Perovskites TlGeCl x Br 3-x (x=0,1,2,3) as Promising Materials for Solar Cell Application: a DFT Study7The quest for optimal photovoltaics: A theoretical exploration of quasi-one-dimensional tin based chalcogenides XSnS 3 (X=Ba, Sr)3First-principles calculations to investigate structural, optoelectronic and thermoelectric properties of Sn-based halide perovskites: CsSnCl3 and CH3NH3SnCl334Eu based layered EuFAgX (X = S, Se and Te) magnetic semiconductors for optoelectronic and thermoelectric applications3Computational study of the structural, optoelectronic and thermoelectric properties of scandium-based ternary chalcogenides XScSe2 (X = Li, Rb) for applications in photovoltaic cell24Electronic, optical, thermodynamic and thermoelectric properties of LiCu3Bi5 compound under strain effect10First-principles calculations to investigate structural, elastic, thermodynamic, electronic, and optical properties of AgXCl3 (X = Fe, Co & Mn)15Tuning of band gap and enhancing electronic properties of CsSnBr3 under high pressure for optoelectronic applications19Structural, electronic, optical, and thermoelectric properties of CsPbI3-yBry (y = 0.5, 1.5, 2.5) compounds: First-principle study18Structural, electronic, elastic, optical and thermoelectric properties of ASiCl3 (A = Li, Rb and Cs) chloroperovskites: a DFT study32Exploring the physical properties of cubic CsGeBr3-nIn (n= 0, 1, 2, 3) compounds: Ab initio calculations of perovskites prospective for the application in solar cells12Investigation strain effects on the electronic, optical, and output performance of the novel inorganic halide perovskite Sr3SbI3 solar cell89Effect of Mg substitution on structural, electronic, optical and thermoelectric properties of ZnTe alloy18Strain Effect on Optoelectronic and Thermoelectric Properties of the Perovskite NaGeI31Unraveling essential optoelectronic and thermoelectric excellence in CsZrCuSe3 with hybrid functional and Boltzmann transport insights10DFT Investigation of Structural Stability, Optical Properties, and PCE for All-Inorganic Csx(Pb/Sn)yXz Halide Perovskites12RETRACTED ARTICLE: Electronic, thermodynamic, optical, and thermoelectric properties of Sr2RuO4 compound: Ab-initio principle8DFT-based first-principles calculations of new NaXH 3 (X = Ti, Cu) hydride compounds for hydrogen storage applications123First-principles calculations to investigate structural, elastic, mechanical, electronic and optical characteristics of RbSrX3(X = Cl, Br)55Structural, mechanical, optoelectronic and thermoelectric properties of Cs1-xAxPbI3 (A=K, Rb) perovskites: Density functional investigation1Unveiling the DFT perspectives on structural, elastic, optoelectronic, and thermoelectric properties of zirconate perovskites XZrO3 (X = Ca, Sr, Ba)19First principles exploration of structural stability, optoelectronic and thermoelectric properties of BaXO3 (X = Hf, Ti, V) for solar cell applications48First-principles study of structural, electronic, optical and thermoelectric properties of rare earth based perovskites XAlO3 (X = Sm, Eu, Gd)13Theoretical investigation of XSnH3 (X: Rb, Cs, and Fr) perovskite hydrides for hydrogen storage application186Structural, Opto-Electronic and Magneto-Elastic Properties of Tetra One Type Layered EuCuFS/Se Magnetic Semiconductor for Diverse Applications: A First-Principles Study8Investigation of structural, mechanical, electro-magnetic, thermoelectric and optical properties of cubic perovskite CsUO3 by DFT computations2A comparative study on the structural, electronic, and magnetic properties of the cubic Sr-based perovskite SrXO3(X = Mn, Sn, Cr): DFT calculation4First principles study of structural, electronic, optical and thermoelectric properties of Ag3XY2 (X = Cu, Cd, Zn: Y Se, Te)6A more accurate investigation of XSiN 2 (X = Ca, Sr, Ba) using a DFT-1/2 scheme0DFT+U study of TlXBr3 (X = Sn, Ge) perovskites as next-generation materials for optoelectronics applications5Optoelectronic and Thermoelectric Properties of Pb-Free Halide Inorganic Perovskites RbSnX3 (X = Cl, Br, I) for Solar Cell Applications—A DFT Study19Investigating the physical characteristics of inorganic cubic perovskite CsZnX3 (X = F, Cl, Br, and I): An extensive ab initio study towards potential applications in photovoltaic perovskite devices19Ultraviolet active novel chalcogenides AScSe2 (A= K, Cs): The structural, optoelectronic, mechanical, vibrational, and thermodynamical properties for energy harvesting applications7Structural, Elastic, Mechanical, Electronic and Optical Properties of ${{{{\text {TlSnX}}}}}_{3}\, ({{\text {X}}}={{\text {Cl}}}, {{\text {Br}}}, {{\text {I}}})$ for Sustainable Energy Applications6A DFT Calculations of Mechanical, Optoelectronic and Transport Properties of Cubic AMgI3 (A = Li/Na) Halides for Photovoltaic and Energy Conversion Applications13Structural, Electronic, Optical and Elastic Characteristics of Cubic Perovskites TlXBr3 (X = Cu, Ag): A First Principles Calculations9Structural, optoelectronic and thermoelectric properties of the new perovskites LiMCl3 (M = Pb or Sn): a DFT study28Structural, electronic, optical and thermoelectric properties of LaMO3 (M = Ga or In) cubic perovskites: DFT study9Investigation of structure, optoelectronic, and thermodynamic properties of gallium-based perovskites GaMF3 (M = Ca, and Cd) for solar cell applications6Structural, electronic, optical and thermoelectric properties of FrSnI3-xFx (X=0, 1, 2, 3) perovskites using the TB-mBJ approach4First principle study of structural and optoelectronic properties of ZnLiX3 (X = Cl or F) perovskites20Computational study of the mechanical stability, hydrogen storage and optoelectronic properties of new perovskite hydrides CsXH3 (X = Ca, Sr and Ba)45A-Site Cation Chemistry in Halide Perovskites123Structural, electronic, optical and thermoelectric properties of FrSnI3-xClx (X=0, 1, 2, 3) perovskites using the TB-mBJ approach1Investigating the adaptability of CsMF3 (M = Ge, Si) perovskites under hydrostatic pressure for improved optoelectronic performance: A DFT-based computational study6Insights on structural, elastic, electronic and optical properties under pressure of Cs-based fluoroperovskite CsMF3 (M=Ge, Sn, and Pb) compounds2Electronic, thermoelectric and magnetic properties of ternary telluride KAlTe2 and KInTe2 from theoretical perspective13Computational predictions of physical properties of perovskite CsGeR3 (R = F, Cl, Br, and I) materials for optoelectronic applications8"Investigation of Structural, Electronic, Magnetic and Thermoelectric Properties of Vacancy-Ordered Palladium-Based Perovskites A₂Pdcl₆ (a = K, Rb, Cs) for Optoelectronic and Energy Applications"2Enhancing Optoelectronic Properties of Caxhg1−Xsxse1−X Compound for Advancedapplications0Enhancing perovskite solar cell performance using a BaSnS 3 chalcogenide perovskite: a device simulation study26First principle calculation of Hg 1−x Ca x Se for high-performance optoelectronic application1DFT Investigations of Non‐Toxic Perovskites RbZnX 3 (X = F, Cl, and Br): Analyzing the Structural, Electrical, Optical, Mechanical, and Thermodynamic Properties for Suitable Optoelectronic Applications30Designing of new halide perovskite based on Rb & Be for advanced applications: DFT-calculations2Hydrogen storage and optoelectronic properties of new Ca2H4 metal hydride using density functional theory calculations31WITHDRAWN: Optoelectronic, photovoltaic and thermoelectric properties of the inorganic double perovskite Rb 2 GeBr 6 for eco-friendly technologies1First-principles calculations to investigate structural, elastic, phonon, electronic and optical properties of FrZnF3 Fluoroperovskite for solar applications11Enhanced optoelectronic properties of Ca and S-doped HgSe (Hg 1−x CaxS x Se 1−x ) compounds for photovoltaic applications3Unlocking the narrow bandgap investigations of perovskite JHgF3 (J = Li, Na, and Rb) materials: Computational predictions for optoelectronic devices10Structural, mechanical, optoelectronic properties of AgMgX3 (X=F, Cl, and Br) perovskites: DFT calculations10Computational insights into structural, elastic, optoelectronic, and thermodynamic properties of silver-based germanium ternary halide perovskites11Room-temperature synthesis and photoluminescence properties of Mn-doped Cs3ZnBr5 perovskite2Deep DFT insights into interface engineering based on 2H–WSe2 buffer layer for CsPbF3 perovskite solar cells1WITHDRAWN: Optoelectronic, photovoltaic and thermoelectric properties of the inorganic double perovskite Rb 2 GeBr 6 for eco-friendly technologies1Hydrogen storage potential of perovskite hydrides: Ab-initio investigations and prospects for clean hydrogen energy18DFT+U study of Ca doped HgS: Bandgap engineering and optical properties for high-performance photovoltaic application2Exploring the potential of double perovskite Rb2SnBr6 for photocatalytic and thermoelectric applications: A DFT study20First-principle investigation of physical properties of Li2MgMH6 (M = Zn & Cd) double perovskite hydrides for solid-state hydrogen storage and some other applications14First-principles investigation of triaxial strain effects on the physical properties of Rb2TiBr6 double perovskite for photocatalytic and thermoelectric applications3Chemical and Structural Trends on Stability and Electronic Properties of CsMX3 (M = Ge, Sn, or Pb; X = F, Cl, Br, or I) Inorganic Perovskite Polymorphs Including Relativistic and Quasiparticle Effects4DFT-based modeling of optoelectronic, thermodynamic and thermoelectric properties in copper-based perovskites CuMCl 3 (M: Ca and Sr) for thermoelectric applications1First-principles investigation of structural, elastic, electronic, optical and photocatalytic properties of Li2ZnSnO40Electronic and Optical Tuning in CsXF 3 (X = Sn, Ge, Zn, Sr) Cubic Fluoride Perovskites: A DFT Approach0Exploring hydrogen storage, mechanical, optoelectronic, and thermoelectric characteristics of Li2BeXH6 (X = Zn & Cd) double perovskite hydrides through density functional calculations1First-principles investigation of Na-doped LiMn2O4: Structural, electrochemical, thermodynamic, thermoelectric, and optical properties1Structural, magnetic, electronic, optical, thermoelectric, and magnetocaloric properties of Pb2NbFeO6: A density functional theory and Monte Carlo simulations0AI-driven bandgap engineering of Mg–Ca Co-doped HgS semiconductors: A hybrid ML–DL–DFT+U framework for next-generation solar energy materials1First-principles study of mixed-halide perovskites RbSrBr3−xIx: Tuning physical properties through halide alloying1Photovoltaic, photocatalytic and thermoelectric properties of X2LaAuBr6 (X = K, Rb, Cs) double perovskites1First-principles investigation of double perovskite K2ScCuBr6 for photovoltaic, photocatalytic water splitting and thermoelectric applications4First‐Principles Investigation of Indium‐Based Halide Perovskites InMP 3 (M = Ge, Sn; P = F, Cl, Br, I) for Advanced Optoelectronic and Thermoelectric Devices0Pressure-induced band gap engineering and optoelectronic transition in lead-free perovskites AGeF 3 (A = Cs, Rb): toward visible-light driven photocatalysis and optoelectronic applications1From band structure to thermoelectric Efficiency: A first-principles study of K2ZrTe3 and Rb2ZrTe30First-principles Computation of Cubic CsGeF3 Perovskite's Structural, Elastic, and Mechanical Properties1Ab-initio investigation of hydrostatic pressure-dependent structural, electronic, mechanical, and optical properties of XMgI3 (X=Ga, In) perovskites1B-site-driven electronic-structure evolution and multifunctional properties in cubic AgBF3 (B= Zn, Cd, Hg) fluoride perovskites: A first-principles study0Strain‐Engineered Fluoro‐Perovskites CsGeF 3 and CsSnF 3 for Efficient and Sustainable Solar Energy Conversion1Thermodynamic and thermoelectric properties of CeO2 under the influence of hydrostatic pressure: theoretical analysis by hybrid and PBE-GGA functional0Comprehensive first-principles investigation of structural, electronic, elastic, magnetic, optical, and thermoelectric properties of KNiF3 fluoroperovskite for multifunctional applications0Unraveling the photovoltaic genome of Ba₃GeX₆ (X = F, cl, Br, and I): A combined DFT and SCAPS-1D investigation0

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  9. Thermoelectric properties of Mg-doped mercury selenide HgSe

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