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

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

doi:10.1016/j.solener.2022.12.022

Cited by 39 publications

(17 citation statements)

References 86 publications

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“…Nevertheless, this difference diminishes as the atomic number of the B-site element increases. Notably, our findings align with prior studies utilizing the HSE06 functional in DFT calculations, − thereby bolstering the credibility of our chosen DFT computational approach and parameters.…”

Section: Resultssupporting

confidence: 85%

Band-Edge Electronic Structure on Photo(electro)catalytic Performance of ABO₂ (A = Cu, Ag; B = Al, Ga, In): Elucidating the Role of Valence Electron States

Fu,

Yang,

Zhao

et al. 2024

Chem. Mater.

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A profound understanding of the band-edge electronic structure is crucial for advancing the development of highly efficient photocatalytic materials and unraveling the underlying mechanisms. This study employs a unified and consistent assessment protocol, offering a systematic exploration of the inherent connections between the band-edge electronic structure and the photo(electro)catalytic performance of a series of delafossite ABO2 compounds (A = Cu, Ag; B = Al, Ga, In). These compounds exhibit characteristics of indirect bandgap semiconductors, with fundamental and optical bandgaps spanning from 1.45 to 3.57 eV. Notably, the Cu-based ABO2 compounds display a significantly larger fundamental bandgap and excel as photocathode materials when the B-site element is held constant. Among these, CuInO2 emerges as the most promising candidate, showcasing superior photo(electro)catalytic performance. Extensive density functional theory calculations unravel intricate insights into the interplay between the band-edge electronic structure and valence orbital hybridization of the A- and B-site elements, providing invaluable perspectives for comprehending and enhancing the photo(electro)catalytic performance of such compounds. The findings in this study not only establish robust theoretical foundations for integrating ABO2 compounds into the field of photo(electro)catalysis but also lay the groundwork for future material design and optimization.

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Section: Resultssupporting

confidence: 85%

Band-Edge Electronic Structure on Photo(electro)catalytic Performance of ABO₂ (A = Cu, Ag; B = Al, Ga, In): Elucidating the Role of Valence Electron States

Fu,

Yang,

Zhao

et al. 2024

Chem. Mater.

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“…In contrast to voltage, the short circuit current density of the PSC changes dramatically with the various precursor solution ratios. Relating the existing work notably reported by Jeong‐Hyeok Im et al, 34 the proposed work extensively focuses on the effect of MAPbI 3 microstrain, dislocation density, device thickness, and series resistance that impact the overall performance of perovskite solar cells which were not considered by the existing work.…”

Section: Resultsmentioning

confidence: 99%

The influence of methylammonium iodide concentration on the properties of perovskite solar cells

Elangovan,

Kannadasan,

Savio

et al. 2024

Energy Science & Engineering

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This study focuses on improving the quality of MAPbI3‐based perovskite films by adjusting the concentration ratios of the methylammonium iodide (MAI) precursor using a two‐step sequential deposition method. The primary objective is to explore how altering the MAI concentration influences the microstrain, dislocation density, perovskite film quality, and their subsequent impact on the performance of perovskite solar cells. The examined device configuration CdS/MAPbI3/Spiro‐OMeTAD demonstrates impressive power conversion efficiency of 12.05%, Voc of 1.02 V, Jsc of 16.2 mA cm−2, and fill factor of 0.73. X‐ray diffraction and scanning electron microscope analyses show improved crystal quality and surface characteristics with reduced microstrain, dislocation density, larger crystal grains, and minimized pinholes. The investigation of MAPbI3's optical and electrical characteristics provides in‐depth insights, facilitating the optimization of MAI precursor concentrations for improved perovskite film development and enhanced solar cell performance.

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“…Copper oxide nanoparticles are also an active field of work with delafossite like composition (CuM 3+ O 2 ) recently emerging as a promising solution to the instability of Cu 2 O. 19 To date, copper oxide nanoparticles trail nickel oxide (NiO x ) in terms of conductivity and device performance, which has been the most successful inorganic HTL to date. Due to its natural self-doping p-type character NiO x has shown high hole carrier densities, conductivity, and good band alignment with PVSKs.…”

Section: Craig Grapperhausmentioning

confidence: 99%

Synthesizing and formulating metal oxide nanoparticle inks for perovskite solar cells

Armstrong,

Chapagain,

Panta

et al. 2023

Chem. Commun.

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

Cited by 39 publications

References 86 publications

Band-Edge Electronic Structure on Photo(electro)catalytic Performance of ABO₂ (A = Cu, Ag; B = Al, Ga, In): Elucidating the Role of Valence Electron States

Band-Edge Electronic Structure on Photo(electro)catalytic Performance of ABO₂ (A = Cu, Ag; B = Al, Ga, In): Elucidating the Role of Valence Electron States

The influence of methylammonium iodide concentration on the properties of perovskite solar cells

Synthesizing and formulating metal oxide nanoparticle inks for perovskite solar cells

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

Cited by 39 publications

References 86 publications

Band-Edge Electronic Structure on Photo(electro)catalytic Performance of ABO2 (A = Cu, Ag; B = Al, Ga, In): Elucidating the Role of Valence Electron States

Band-Edge Electronic Structure on Photo(electro)catalytic Performance of ABO2 (A = Cu, Ag; B = Al, Ga, In): Elucidating the Role of Valence Electron States

The influence of methylammonium iodide concentration on the properties of perovskite solar cells

Synthesizing and formulating metal oxide nanoparticle inks for perovskite solar cells

Contact Info

Product

Resources

About

Band-Edge Electronic Structure on Photo(electro)catalytic Performance of ABO₂ (A = Cu, Ag; B = Al, Ga, In): Elucidating the Role of Valence Electron States

Band-Edge Electronic Structure on Photo(electro)catalytic Performance of ABO₂ (A = Cu, Ag; B = Al, Ga, In): Elucidating the Role of Valence Electron States