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RESEARCH PAPER · Journal of Solid State Chemistry · 2022

The study of optical and thermoelectric behaviour of thalium based flouropervoskite (TlSiF3) for photovoltaic and renewable energy applications by DFT

Rahul Yadav, Anshuman Srivastava, Ramesh Sharma, Jisha Annie Abraham, Sajad Ahmad Dar, Abhishek Kumar Mishra, Vipul Srivastava

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The study of optical and thermoelectric behaviour of thalium based flouropervoskite (TlSiF3) for photovoltaic and renewable energy applications by DFTOriginalFirst‐principles study on structural, electronic, elastic, mechanical, thermodynamic, and thermoelectric properties of RbSnX 3 (X = F, Cl, and Br) perovskites51First-principles calculations on structural, electronic, elastic, optical and thermoelectric properties of thallium based chloroperovskites TlMCl3 (M = Zn and Cd)46Structural, elastic, mechanical, and thermodynamic characteristic of NaReO3 and KReO3 perovskite oxides from first principles study43Characterization of structural, dynamic, optoelectronic, thermodynamic, mechanical and thermoelectric properties of AMgF3 (A = K or Ag) fluoro-perovskites compounds22First-principles calculations to investigate structural, optical and electronic properties of ZrO2, Zr0.93Si0.07O2 and Zr0.86Si0.14O2 for dye-sensitised solar cells applications6Lithium doping effect on structural, electronic and optical properties of KCaF3 fluoroperovskite: DFT insights using GGA-PBE41Investigating the structural, electronic, magnetic, thermodynamic, and optical properties of rare earth-based halide perovskites CsMCl3 (M = U, Np, Pu)8Structural, electronic, elastic, optical and thermoelectric properties of ASiCl3 (A = Li, Rb and Cs) chloroperovskites: a DFT study32Structural, electronic, optical, elastic, mechanical, thermodynamic, and thermoelectric properties of lead-free and environmentally friendly CsSnX3 (X = Cl, Br) perovskites27Investigation of structural, mechanical, electro-magnetic, thermoelectric and optical properties of cubic perovskite CsUO3 by DFT computations2First-principles prediction of antimony based XSbF3 (X = Be, Mg, Ca and Sr) fluoroperovskites: An insight into structural, optoelectronic and thermal properties20Ba 2 MgXO 6 (X = S, Se), Chalcogenide‐Based Double Perovskite Materials for Green Optoelectronics and Thermoelectric Applications35State of Art in Lead Free Double Perovskite Ceramics, X2MgTeO6 (X = Sr, Ba): Structural Stability and their Potential Energy Harvesting Applications36A comprehensive examination of physical characteristic of ternary halide perovskites AgXBr3 (X= Ca, Sr, and Ba) towards optoelectronic and photovoltaic applications11A study of the structural, electronic, optical, and thermoelectric properties of the stable double perovskite Ba2KIO6 using density functional theory41Investigation of structure, optoelectronic, and thermodynamic properties of gallium-based perovskites GaMF3 (M = Ca, and Cd) for solar cell applications6Investigating the structural, electronic, optical and thermodynamic properties of ATiO3 (A = Ba, Ca, Ra) for low-cost energy applications17Density functional quantum screening of the structural, electronic, phonon, and thermophysical properties of Cu-based chalcogenides for interface thermal performance and energy applications4High-Efficiency PCBM/AgCdF3/CuI Perovskite Solar Cells: Impact of Interface Defect Management on Performance Metrics0A DFT Manifestation of the physical, thermodynamic and thermoelectric properties in Sn-based halide perovskites14Unveiling the potential of lead-free KInBr 3 and RbInBr 3 perovskites: a breakthrough in optoelectronic and photovoltaic performance through DFT (HSE hybrid functional) and SCAPS-1D simulations13A First‐Principles Study of Structural, Elastic, Mechanical, Thermodynamic, and Electronic Properties of Rb2XIO6 (X = Ga, In) Double Perovskites16A Comprehensive DFT Insight on Thermoelectric Response of Halide Perovskites TlGeZ3 (Z = Cl, Br and I) for Renewable Energy Devices6Pressure-induced structural, mechanical, and thermal properties of InAs nanocrystals via DFT simulation4Theoretical analysis of Ge-based perovskite halides for renewable energy applications2First-Principles Investigations of Mechanical, Electronic and Optical Properties of Heavy Thallium Perovskites TlSnX3 (X = F, Cl, Br and I)0Computational study of mixed halide perovskites CsSnX3 (X = Br, Cl, mixed halides) for optoelectronic and thermoelectric applications: A DFT and Boltzmann transport methods16A comprehensive density functional theory screening on optoelectronic and thermoelectric properties of the lead-free halide vacancy ordered double perovskite Tl2HfZ6 (Z = Cl, Br)3Exploring photovoltaic device-level study of K2XAuCl6 (X = Al, Ga) double perovskites using DFT and SCAPS-1D approach10Exploring the physical properties of indium based halide double perovskites for optoelectronic and photocatalytic applications: A DFT study4Prodigious optoelectronic and thermoelectric attributes of Yb based halide perovskites for waste heat recovery systems applications: unravelled by first principles1A DFT Computational Chemistry Approach of Narrow Bandgap Perovskites AgAZ 3 (A = Ge, Sn; Z = Br, I) for Solar Energy Applications6Electronic, optical, and thermoelectric properties of the cubic Tl₂SiF₆ fluoroperovskite2Investigating the Effect of Externally Applied Stress on the Structural, Optical, and Mechanical Properties of CsBeF 30

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  1. First‐principles study on structural, electronic, elastic, mechanical, thermodynamic, and thermoelectric properties of RbSnX 3 (X = F, Cl, and Br) perovskites

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  2. First-principles calculations on structural, electronic, elastic, optical and thermoelectric properties of thallium based chloroperovskites TlMCl3 (M = Zn and Cd)

    Computational Condensed Matter · 2022-10-12

    Soukaina Bouhmaidi, Abdelouahid Azouaoui, Najib Benzakour, Ahmed Hourmatallah, Larbi Setti

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  3. Structural, elastic, mechanical, and thermodynamic characteristic of NaReO3 and KReO3 perovskite oxides from first principles study

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  4. Characterization of structural, dynamic, optoelectronic, thermodynamic, mechanical and thermoelectric properties of AMgF3 (A = K or Ag) fluoro-perovskites compounds

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    Saber Sâad Essaoud, Said M. Al Azar, Ahmad A. Mousa, Riad S. Masharfe

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  5. First-principles calculations to investigate structural, optical and electronic properties of ZrO2, Zr0.93Si0.07O2 and Zr0.86Si0.14O2 for dye-sensitised solar cells applications

    Molecular Simulation · 2023-07-11

    Unesco Chakma, Md. Hazrat Ali, Durjoy Kumar Das, Jui Rozline Boidya, Md. Barkat Ullah Khan, Md. Sultan Mahmud, Md. Likhon Hasan, Md. Rokanuzzaman, Mahadi Hassan Taraq, Zubair Ahmad, Abdul Kaiyum, Ajoy Kumer

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  6. Lithium doping effect on structural, electronic and optical properties of KCaF3 fluoroperovskite: DFT insights using GGA-PBE

    Inorganic Chemistry Communications · 2023-09-27

    Ayesha Tariq, Muhammad Bilal Tahir, Alaa Dahshan, Bilal Ahmed, Muhammad Sagir

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  7. Investigating the structural, electronic, magnetic, thermodynamic, and optical properties of rare earth-based halide perovskites CsMCl3 (M = U, Np, Pu)

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    Sakshi Gautam, Sukriti Ghosh, Dinesh C. Gupta

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  8. Structural, electronic, elastic, optical and thermoelectric properties of ASiCl3 (A = Li, Rb and Cs) chloroperovskites: a DFT study

    Optical and Quantum Electronics · 2023-12-29

    Lakhdar Benahmedi, Besbes Anissa, Djelti Radouan, Najwa Al Bouzieh, Noureddine Amrane

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  9. Structural, electronic, optical, elastic, mechanical, thermodynamic, and thermoelectric properties of lead-free and environmentally friendly CsSnX3 (X = Cl, Br) perovskites

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    Y.A. Khachai, N. Baki, F. Chiker, H. Rozale, Houari Khachai, A. Chahed, Hadjer Bendjilali, Waleed Khalil Ahmed, Saad Bin-Omran, R. Khenata

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  10. Investigation of structural, mechanical, electro-magnetic, thermoelectric and optical properties of cubic perovskite CsUO3 by DFT computations

    Indian Journal of Physics · 2024-04-07

    Sakshi Gautam, Dinesh C. Gupta

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  11. First-principles prediction of antimony based XSbF3 (X = Be, Mg, Ca and Sr) fluoroperovskites: An insight into structural, optoelectronic and thermal properties

    Physica B Condensed Matter · 2024-04-17

    Muhammad Mubashir, Zunaira Bibi, Mubashar Ali, Muhammad Muzamil, Usama Afzal, Munirah D. Albaqami

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  12. Ba 2 MgXO 6 (X = S, Se), Chalcogenide‐Based Double Perovskite Materials for Green Optoelectronics and Thermoelectric Applications

    Energy Technology · 2024-04-22

    Malak Azmat Ali, Abdullah Alodhayab, Saikh Mohammad, Muhammad Faizan

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  13. State of Art in Lead Free Double Perovskite Ceramics, X2MgTeO6 (X = Sr, Ba): Structural Stability and their Potential Energy Harvesting Applications

    Journal of Inorganic and Organometallic Polymers and Materials · 2024-05-13

    Malak Azmat Ali, Asma A. Alothman, Saikh Mohammad, Afzal Khan, Shakeel Ahmad Khandy, Muhammad Faizan

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  14. A comprehensive examination of physical characteristic of ternary halide perovskites AgXBr3 (X= Ca, Sr, and Ba) towards optoelectronic and photovoltaic applications

    Physica B Condensed Matter · 2024-05-20

    Maroua Khenata, Abdelkader Dehbi, A. Belfedal, M. Harmel, Mecheri Aouinet, Ali Alsalme, Pietro Picuno

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  15. A study of the structural, electronic, optical, and thermoelectric properties of the stable double perovskite Ba2KIO6 using density functional theory

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  16. Investigation of structure, optoelectronic, and thermodynamic properties of gallium-based perovskites GaMF3 (M = Ca, and Cd) for solar cell applications

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  17. Investigating the structural, electronic, optical and thermodynamic properties of ATiO3 (A = Ba, Ca, Ra) for low-cost energy applications

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    Zeesham Abbas, Shafaat Hussain Mirza, Amna Parveen, Muhammad Aslam, Shabbir Muhammad

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  18. Density functional quantum screening of the structural, electronic, phonon, and thermophysical properties of Cu-based chalcogenides for interface thermal performance and energy applications

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  19. High-Efficiency PCBM/AgCdF3/CuI Perovskite Solar Cells: Impact of Interface Defect Management on Performance Metrics

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  20. A DFT Manifestation of the physical, thermodynamic and thermoelectric properties in Sn-based halide perovskites

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  21. Unveiling the potential of lead-free KInBr 3 and RbInBr 3 perovskites: a breakthrough in optoelectronic and photovoltaic performance through DFT (HSE hybrid functional) and SCAPS-1D simulations

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  24. Pressure-induced structural, mechanical, and thermal properties of InAs nanocrystals via DFT simulation

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  25. Theoretical analysis of Ge-based perovskite halides for renewable energy applications

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  28. A comprehensive density functional theory screening on optoelectronic and thermoelectric properties of the lead-free halide vacancy ordered double perovskite Tl2HfZ6 (Z = Cl, Br)

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  29. Exploring photovoltaic device-level study of K2XAuCl6 (X = Al, Ga) double perovskites using DFT and SCAPS-1D approach

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  30. Exploring the physical properties of indium based halide double perovskites for optoelectronic and photocatalytic applications: A DFT study

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  31. Prodigious optoelectronic and thermoelectric attributes of Yb based halide perovskites for waste heat recovery systems applications: unravelled by first principles

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