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RESEARCH PAPER · Physical Chemistry Chemical Physics · 2018

An ab initio study of Cu-based delafossites as an alternative to nickel oxide in photocathodes: effects of Mg-doping and surface electronic features

Eduardo Schiavo, Camille Latouche, Vincenzo Barone, Orlando Crescenzi, Ana Belen Muñoz-García, Michele Pavone

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An ab initio study of Cu-based delafossites as an alternative to nickel oxide in photocathodes: effects of Mg-doping and surface electronic featuresOriginalEffect of alkaline earth dopant on density, mechanical, and electrical properties of Cu0.97AE0.03CrO2 (AE = Mg, Ca, Sr, and Ba) delafossite oxide14First-principles screening visible-light active delafossite ABO2 structures for photocatalytic application16Structural stability and electronic properties of XTO2 (X= Cu, Ag; T=Al, Cr): An ab initio study including X vacancies and Mg doping19Transparent p-Type Semiconductors: Copper-Based Oxides and Oxychalcogenides92Ab initio Study of Anchoring Groups for CuGaO2 Delafossite-Based p-Type Dye Sensitized Solar Cells22Effects of vacancies and p-doping on the optoelectronic properties of Cu- and Ag-based transparent conducting oxides9Mg Doped CuCrO2 as Efficient Hole Transport Layers for Organic and Perovskite Solar Cells32Novel KFeO2nanoparticles for dye-sensitized solar cell11Computational insights into the electronic and optical properties of newly predicted delafossite CuFO20Interfacial electronic features in methyl-ammonium lead iodide and p-type oxide heterostructures: new insights for inverted perovskite solar cells18Towards sustainable and efficient p-type metal oxide semiconductor materials in dye-sensitised photocathodes for solar energy conversion46Delafossite CuGaO 2 as promising visible-light-driven photocatalyst: synthesize, properties, and performances42Low lying valence band edge materials based on copper oxide for tandem dye-sensitized solar cells18Role of surface defects in CO2 adsorption and activation on CuFeO2 delafossite oxide65A review on molten salt synthesis of metal oxide nanomaterials: Status, opportunity, and challenge362Comparative ab initio study of the structural, electronic, dynamical, and optical properties of group-I based CuMO2 (M = H, Li, Na, K, Rb)9Dye-sensitized solar cells strike back544Magnetic, dielectric and optical properties of Al-, Mg-, Co- and Zn-ion–doped CuCrO 21Dye Anchoring on CuCrO2 Surfaces for p-Type Dye-Sensitized Solar Cell Applications: An Ab Initio Study11Ground-state properties of p-type delafossite transparent conducting oxides 2H-CuMO2 (M=Al, Sc and Y): DFT calculations14First-Principles Study of Cu-Based Inorganic Hole Transport Materials for Solar Cell Applications11Delafossite as hole transport layer a new pathway for efficient perovskite-based solar sells: Insight from experimental, DFT and numerical analysis58Detecting the effect of electric field threshold switching from high resistivity to low resistivity state in ceramic samples of the 3R-CuCrO2 phase3Role of defect-driven surface reconstructions in transition metal oxide electrocatalysis towards OER/ORR: A quantum-mechanical perspective30Synthesis and characterization of biocompatible multifunctional potassium ferrite nanoparticles for its varied applications4The room temperature ethanol gas sensors based on MoS2-CuGaO2 composite prepared by hydrothermal method24Theoretical Investigations on the Surface Stability of CuBi2O4 and CuFeO23Selenorhodamine-Sensitized CuAlO2 Photocathodes That Reduce Protons to Hydrogen under Visible Illumination13R-CuCrO2 delafosite: crystal growth, crystal structure, dielectric and DC conductivity properties2Understanding the Nitrogen Reduction Reaction Mechanism on CuFeO 2 Photocathodes6Defect-driven optoelectronic and magnetic properties of Delafossite materials for photocatalytic, energy, and biomedical applications2

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  1. Effect of alkaline earth dopant on density, mechanical, and electrical properties of Cu0.97AE0.03CrO2 (AE = Mg, Ca, Sr, and Ba) delafossite oxide

    Journal of the Australian Ceramic Society · 2018-06-28

    Maria Antonieta Madre, Miguel Angel Torres, José Antonio Gómez, J. C. Díez, A. Sotelo

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  2. First-principles screening visible-light active delafossite ABO2 structures for photocatalytic application

    International Journal of Hydrogen Energy · 2018-08-07

    Yuchen Pu, Ya Liu, Dongyu Liu, Zhaohui Zhou, Shujiang Ding, Zhenhai Xia, Mingtao Li

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  3. Structural stability and electronic properties of XTO2 (X= Cu, Ag; T=Al, Cr): An ab initio study including X vacancies and Mg doping

    Solid State Sciences · 2018-12-13

    James Shook, L. M. R. Scolfaro, Pablo D. Borges, Wilhelmus J. Geerts

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  4. Transparent p-Type Semiconductors: Copper-Based Oxides and Oxychalcogenides

    Coatings · 2019-02-20

    Nengduo Zhang, Jian Sun, Hao Gong

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  5. Ab initio Study of Anchoring Groups for CuGaO2 Delafossite-Based p-Type Dye Sensitized Solar Cells

    Frontiers in Chemistry · 2019-03-29

    Ana Belen Muñoz-García, Laura Caputo, Eduardo Schiavo, Carmen Baiano, Pasqualino Maddalena, Michele Pavone

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  6. Effects of vacancies and p-doping on the optoelectronic properties of Cu- and Ag-based transparent conducting oxides

    Journal of Applied Physics · 2019-08-16

    James Shook, Pablo D. Borges, L. M. R. Scolfaro, Wilhelmus J. Geerts

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  7. Mg Doped CuCrO2 as Efficient Hole Transport Layers for Organic and Perovskite Solar Cells

    Nanomaterials · 2019-09-13

    Boya Zhang, Sampreetha Thampy, Wiley A. Dunlap-Shohl, Weijie Xu, Yangzi Zheng, Fong‐Yi Cao, Yen‐Ju Cheng, Anton V. Malko, David B. Mitzi, Julia W. P. Hsu

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  8. Novel KFeO2nanoparticles for dye-sensitized solar cell

    Materials Research Express · 2019-10-23

    Gurmeet Singh Lotey, Tajinder Pal Kaur, Ankush Kumar Tangra

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  9. Computational insights into the electronic and optical properties of newly predicted delafossite CuFO2

    AIP conference proceedings · 2020-01-01

    Deepak Upadhyay, Arun Pratap, Prafulla Kumar Jha

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  10. Interfacial electronic features in methyl-ammonium lead iodide and p-type oxide heterostructures: new insights for inverted perovskite solar cells

    Physical Chemistry Chemical Physics · 2020-01-01

    Adriana Pecoraro, Antonella De Maria, Paola Delli Veneri, Michele Pavone, Ana Belen Muñoz-García

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  11. Towards sustainable and efficient p-type metal oxide semiconductor materials in dye-sensitised photocathodes for solar energy conversion

    Physical Chemistry Chemical Physics · 2020-01-01

    Sina Wrede, Haining Tian

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  12. Delafossite CuGaO 2 as promising visible-light-driven photocatalyst: synthesize, properties, and performances

    Journal of Physics D Applied Physics · 2020-01-03

    Qing‐Meng Zhao, Zong‐Yan Zhao, Qing-Lu Liu, Guo-Ying Yao, Xudong Dong

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  13. Low lying valence band edge materials based on copper oxide for tandem dye-sensitized solar cells

    Materials Letters · 2020-06-12

    Melinda Vajda, Daniel Ursu, Narcis Duţeanu, Marinela Miclau

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  14. Role of surface defects in CO2 adsorption and activation on CuFeO2 delafossite oxide

    Molecular Catalysis · 2020-09-07

    Carmen Baiano, Eduardo Schiavo, Claudio Gerbaldi, Federico Bella, Giuseppina Meligrana, Giovanni Talarico, Pasqualino Maddalena, Michele Pavone, Ana Belen Muñoz-García

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  15. A review on molten salt synthesis of metal oxide nanomaterials: Status, opportunity, and challenge

    Progress in Materials Science · 2020-09-15

    Santosh K. Gupta, Yuanbing Mao

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  16. Comparative ab initio study of the structural, electronic, dynamical, and optical properties of group-I based CuMO2 (M = H, Li, Na, K, Rb)

    Journal of Applied Physics · 2020-10-15

    Deepak Upadhyay, Nikunj Joshi, Arun Pratap, Prafulla Kumar Jha

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  17. Dye-sensitized solar cells strike back

    Chemical Society Reviews · 2021-01-01

    Ana Belen Muñoz-García, Iacopo Benesperi, Gerrit K. Boschloo, Javier J. Concepcion, Jared H. Delcamp, Elizabeth A. Gibson, Gerald J. Meyer, Michele Pavone, Henrik Pettersson, Anders Hagfeldt, Marina Freitag

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  18. Magnetic, dielectric and optical properties of Al-, Mg-, Co- and Zn-ion–doped CuCrO 2

    Europhysics Letters (EPL) · 2021-02-01

    Iliana Naumova Apostolova, Angel Todorov Apostolov, Julia Mihailowa Wesselinowa

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  19. Dye Anchoring on CuCrO2 Surfaces for p-Type Dye-Sensitized Solar Cell Applications: An Ab Initio Study

    ACS Applied Energy Materials · 2021-05-24

    Dimple Dimple, Sébastien Lebègue∥, Mariachiara Pastore

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  20. Ground-state properties of p-type delafossite transparent conducting oxides 2H-CuMO2 (M=Al, Sc and Y): DFT calculations

    Materials Today Communications · 2022-07-14

    Moufdi Hadjab, Olga Guskova, Hamza Bennacer, Mohamed Issam Ziane, Abderrahim Hadj Larbi, M.A. Saeed

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  21. First-Principles Study of Cu-Based Inorganic Hole Transport Materials for Solar Cell Applications

    Materials · 2022-08-18

    Adriana Pecoraro, Pasqualino Maddalena, Michele Pavone, Ana Belen Muñoz-García

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  22. Delafossite as hole transport layer a new pathway for efficient perovskite-based solar sells: Insight from experimental, DFT and numerical analysis

    Solar Energy · 2022-12-26

    Amal Bouich, Joeluis Cerutti Torres, Hasnae Chfii, Júlia Marí-Guaita, Yousaf Hameed Khattak, Faisal Baig, Bernabé Marí Soucase, Pablo Palacios

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  23. Detecting the effect of electric field threshold switching from high resistivity to low resistivity state in ceramic samples of the 3R-CuCrO2 phase

    Physica B Condensed Matter · 2023-08-22

    Alexander A. Bush, Anton Matasov, Viсtor Andrianov, Vladislav I. Kozlov

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  24. Role of defect-driven surface reconstructions in transition metal oxide electrocatalysis towards OER/ORR: A quantum-mechanical perspective

    Current Opinion in Electrochemistry · 2023-10-14

    Francesca Fasulo, Arianna Massaro, Adriana Pecoraro, Ana Belen Muñoz-García, Michele Pavone

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  25. Synthesis and characterization of biocompatible multifunctional potassium ferrite nanoparticles for its varied applications

    Applied Physics A · 2024-04-18

    Md. Muzzammilul Haque Siddiqui, Md Irfanul Haque Siddiqui, Md. Masood Rashid, Nishant Kumar

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  26. The room temperature ethanol gas sensors based on MoS2-CuGaO2 composite prepared by hydrothermal method

    Talanta · 2024-05-18

    Sijie Bao, Haiyan Wu, Xiang‐Feng Chu, Shiming Liang, Lifang He

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  27. Theoretical Investigations on the Surface Stability of CuBi2O4 and CuFeO2

    The Journal of Physical Chemistry C · 2024-06-07

    Julian Beßner, Stefanie E. Bogenrieder, Robert Neuhoff, Björn Kirchhoff, Timo Jacob

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  28. Selenorhodamine-Sensitized CuAlO2 Photocathodes That Reduce Protons to Hydrogen under Visible Illumination

    ACS Applied Engineering Materials · 2024-07-23

    Michael D. Clark, Zachery A. Schmidt, Gregory J. Lapp, Hannah R. Dierolf, Kacie Liwosz, David F. Watson

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  29. 3R-CuCrO2 delafosite: crystal growth, crystal structure, dielectric and DC conductivity properties

    Discover Materials · 2024-11-12

    Anton Matasov, Alexander A. Bush, Vladislav I. Kozlov, Adam I. Stash

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  30. Understanding the Nitrogen Reduction Reaction Mechanism on CuFeO 2 Photocathodes

    Chemistry - A European Journal · 2025-02-09

    Julian Beßner, Timo Jacob

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  31. Defect-driven optoelectronic and magnetic properties of Delafossite materials for photocatalytic, energy, and biomedical applications

    Coordination Chemistry Reviews · 2026-04-11

    Manpreet Kaur, Manisha Kumari, Damanpreet Singh, Sandeep Kumar Arya, Ram Sevak Singh, Amanpreet Singh, Ankush Kumar Tangra

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