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RESEARCH PAPER · ChemPhysChem · 2017

Elucidating the Impact of Chalcogen Content on the Photovoltaic Properties of Oxychalcogenide Perovkskites: NaMO3−xQx (M=Nb, Ta; Q=S, Se, Te)

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Elucidating the Impact of Chalcogen Content on the Photovoltaic Properties of Oxychalcogenide Perovkskites: NaMO3−xQx (M=Nb, Ta; Q=S, Se, Te)OriginalSearching for Photoactive Polymorphs of CsNbQ 3 (Q = O, S, Se, Te) with Enhanced Optical Properties and Intrinsic Thermodynamic Stabilities13The external and internal influences on the tuning of the properties of perovskites: An overview74Exploring new approaches towards the formability of mixed-ion perovskites by DFT and machine learning59Perovskites with d-block metals for solar energy applications40Double‐hole‐mediated coupling of anionic dopants in perovskite NaNbO3 for efficient solar water splitting13Oxychalcogenide Perovskite Solar Cells: A Multiscale Design Approach2Chalcogenide Materials and Derivatives for Photovoltaic Applications107Theoretical investigation of the structural, elastic, electronic, and dielectric properties of alkali-metal-based bismuth ternary chalcogenides26A review of experimental and computational attempts to remedy stability issues of perovskite solar cells45The rise of Nb-, Ta-, and Bi-based oxides/chalcogenides for photocatalytic applications17Visible-Light-Activated Enhanced Shift Current Bulk Photovoltaic Effect in Lead-Free Oxychalcogenide Perovskites: Emergence of Fully Inorganic Photovoltaic Materials6Composition-dependent photocatalytic activity and high-mobility carrier gas in NaTaO3/BaBiO3 heterojunctions13Structures, band gaps, and formation energies of highly stable phases of inorganic ABX 3 halides: A = Li, Na, K, Rb, Cs, Tl; B = Be, Mg, Ca, Ge, Sr, Sn, Pb; and X = F, Cl, Br, I37Hybrid Functional-Based Scissors Operator for Perovskite Oxide Nanostructures: A NaTaO3 Case Study4Many-Body Effects on the Electronic and Optical Properties of Lead-Free KNbO3–xQx (x = 0, 1, 2; Q = S, Se) Oxychalcogenide Perovskites3Chalcogenide Perovskite, An Emerging Photovoltaic Material: Current Status and Future Perspectives35Iron Oxychalcogenides and Their Photocurrent Responses16Iridium Selenium Oxyhydroxide Shell for Polymer Electrolyte Membrane Water Electrolyzer with Low Ir Loading24Effect of sulfur doping on the electronic structures, optical and photocatalytic properties of KTaO3 perovskites: DFT calculations12Exploring halide substitution effects in InSrX3 (X = F, Cl, Br, I) clusters: a DFT study of structural, electronic, and optical properties0Tuning Electronic and Optical Properties of InBeX3 (X = F, Cl, Br, I) Perovskites Through Halide Substitution: A First-Principles Study1Halide engineering of GaBeX3 (X = F, Cl, Br, I) perovskites for tunable UV-to-visible photovoltaic applications0

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  1. Searching for Photoactive Polymorphs of CsNbQ 3 (Q = O, S, Se, Te) with Enhanced Optical Properties and Intrinsic Thermodynamic Stabilities

    The Journal of Physical Chemistry C · 2018-04-04

    Heesoo Park, Fahhad H. Alharbi, Stefano Sanvito, Nouar Tabet, Fedwa El‐Mellouhi

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  2. The external and internal influences on the tuning of the properties of perovskites: An overview

    Ceramics International · 2018-11-15

    Aslam Hossain, Sanϳay Roy, Kathiresan Sakthipandi

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  3. Exploring new approaches towards the formability of mixed-ion perovskites by DFT and machine learning

    Physical Chemistry Chemical Physics · 2018-12-07

    Heesoo Park, Raghvendra Mall, Fahhad H. Alharbi, Stefano Sanvito, Nouar Tabet, Halima Bensmail, Fedwa El‐Mellouhi

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  4. Perovskites with d-block metals for solar energy applications

    Dalton Transactions · 2019-01-01

    Lazaros Theofylaktos, Kyro Odysseas Kosmatos, E. Giannakaki, Helen Kourti, Dimitris Deligiannis, Maria Konstantakou, Θωμάς Στεργιόπουλος

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  5. Double‐hole‐mediated coupling of anionic dopants in perovskite NaNbO3 for efficient solar water splitting

    International Journal of Quantum Chemistry · 2019-03-12

    Jiajun Wang, Jing Teng, Lizhi Pu, Jing Huang, Ying Wang, Qunxiang Li

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  6. Oxychalcogenide Perovskite Solar Cells: A Multiscale Design Approach

    Energy Technology · 2019-08-30

    Heesoo Park, Ahmer A.B. Baloch, El Tayeb Bentria, Sergey N. Rashkeev, Fahhad H. Alharbi, Fedwa El‐Mellouhi

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  7. Chalcogenide Materials and Derivatives for Photovoltaic Applications

    Energy Technology · 2019-09-04

    Marie Buffière, Dattatray Sadashiv Dhawale, Fedwa El‐Mellouhi

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  8. Theoretical investigation of the structural, elastic, electronic, and dielectric properties of alkali-metal-based bismuth ternary chalcogenides

    Physical Review Materials · 2020-07-10

    Syam Kumar R, Akinlolu Akande, Fedwa El‐Mellouhi, Heesoo Park, Stefano Sanvito

    Read original paper ↗ ·
  9. A review of experimental and computational attempts to remedy stability issues of perovskite solar cells

    Heliyon · 2021-02-01

    Adam Kheralla, Naven Chetty

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  10. The rise of Nb-, Ta-, and Bi-based oxides/chalcogenides for photocatalytic applications

    International Journal of Hydrogen Energy · 2021-06-19

    Heesoo Park, Syam Kumar R, Akinlolu Akande, Stefano Sanvito, Fedwa El‐Mellouhi

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  11. Visible-Light-Activated Enhanced Shift Current Bulk Photovoltaic Effect in Lead-Free Oxychalcogenide Perovskites: Emergence of Fully Inorganic Photovoltaic Materials

    The Journal of Physical Chemistry C · 2022-06-14

    Rajender Prasad Tiwari

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  12. Composition-dependent photocatalytic activity and high-mobility carrier gas in NaTaO3/BaBiO3 heterojunctions

    Surfaces and Interfaces · 2022-11-17

    Guilherme Ribeiro Portugal, Rodrigo Mantovani Ronchi, Sydney Ferreira Santos, Jeverson Teodoro Arantes

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  13. Structures, band gaps, and formation energies of highly stable phases of inorganic ABX 3 halides: A = Li, Na, K, Rb, Cs, Tl; B = Be, Mg, Ca, Ge, Sr, Sn, Pb; and X = F, Cl, Br, I

    RSC Advances · 2023-01-01

    Saad M. Alqahtani, Abduljabar Q. Alsayoud, Fahhad H. Alharbi

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  14. Hybrid Functional-Based Scissors Operator for Perovskite Oxide Nanostructures: A NaTaO3 Case Study

    The Journal of Physical Chemistry C · 2023-03-09

    Guilherme Ribeiro Portugal, Jeverson Teodoro Arantes

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  15. Many-Body Effects on the Electronic and Optical Properties of Lead-Free KNbO3–xQx (x = 0, 1, 2; Q = S, Se) Oxychalcogenide Perovskites

    The Journal of Physical Chemistry C · 2023-10-16

    Rajender Prasad Tiwari

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  16. Chalcogenide Perovskite, An Emerging Photovoltaic Material: Current Status and Future Perspectives

    ChemistrySelect · 2023-12-01

    Rakshita Raj, Riya Singh, Mridula Guin

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  17. Iron Oxychalcogenides and Their Photocurrent Responses

    Inorganic Chemistry · 2024-02-02

    Sandy Al Bacha, Sébastien Saitzek, Houria Kabbour, Emma E. McCabe

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  18. Iridium Selenium Oxyhydroxide Shell for Polymer Electrolyte Membrane Water Electrolyzer with Low Ir Loading

    ACS Energy Letters · 2024-05-22

    Myeong‐Geun Kim, Hyun Ju Lee, Tae Kyung Lee, Eungjun Lee, Haneul Jin, Jaehyun Park, Se Youn Cho, Sungho Lee, Hyung Chul Ham, Sung Jong Yoo

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  19. Effect of sulfur doping on the electronic structures, optical and photocatalytic properties of KTaO3 perovskites: DFT calculations

    Chemical Physics · 2025-04-29

    Z. Ech-Charqy, Abdelmajid El Badraoui, Adil Elkhou, Meryem Ziati, Hamid Ez-zahraouy A

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  20. Exploring halide substitution effects in InSrX3 (X = F, Cl, Br, I) clusters: a DFT study of structural, electronic, and optical properties

    Chemical Papers · 2026-07-04

    Pooja Sharma

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  21. Tuning Electronic and Optical Properties of InBeX3 (X = F, Cl, Br, I) Perovskites Through Halide Substitution: A First-Principles Study

    Journal of Electronic Materials · 2026-07-06

    Pooja Sharma

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  22. Halide engineering of GaBeX3 (X = F, Cl, Br, I) perovskites for tunable UV-to-visible photovoltaic applications

    Next Materials · 2026-09-03

    Pooja Sharma

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