Copper Selenophosphate, Cu<sub>3</sub>PSe<sub>4</sub>, Nanoparticle Synthesis: Octadecane Is the Key to a Simplified, Atom-Economical Reaction

Neisius, Nathan A.; MacHale, Luke T.; Snyder, Erin R.; Finke, Richard G.; Prieto, Amy L.

doi:10.1021/acs.nanolett.3c02620

Nano Lett.

2023

DOI: 10.1021/acs.nanolett.3c02620

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Copper Selenophosphate, Cu₃PSe₄, Nanoparticle Synthesis: Octadecane Is the Key to a Simplified, Atom-Economical Reaction

Nathan A. Neisius,

Luke T. MacHale,

Erin R. Snyder

et al.

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2024

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Theoretical Optimization of an Earth-Abundant and Environmentally Friendly Photovoltaic Absorber Cu₃PSe₄ from First-Principles Study to Device Simulation

Lin,

Xue,

Persson

et al. 2024

ACS Appl. Mater. Interfaces

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To seek an earth-abundant and environmentally friendly absorber for thin-film solar cells, Cu 3 PSe 4 is investigated by first-principles calculations and device simulations. We demonstrate that the compound has a suitable band gap width of 1.3 eV as well as a high sunlight absorption coefficient. However, drawbacks like small electron affinity, high hole concentration, large lattice mismatch with CdS, etc., are revealed, which may degrade the photovoltaic performance. To address those shortcomings, we propose (1) to optimize the carrier concentration by preparing the samples at low temperature and under a Cu-rich environment, (2) to replace the CdS buffer layer by a more suitable wide-gap semiconductor with smaller lattice mismatch, and (3) that the selected buffer layer should have small electron affinity in order to reduce the open-circuit voltage losses. After implementation of these optimization approaches, the device simulations demonstrate that the power conversion efficiency reaches 17.7% for a solar cell with the configuration Mo/Cu 3 PSe 4 /WS 2 /n-ZnO. The combination of first-principles calculations at the atomistic level and device simulations at the macroscopic level provides an appropriate approach to design ideal solar cells.

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Theoretical Optimization of an Earth-Abundant and Environmentally Friendly Photovoltaic Absorber Cu₃PSe₄ from First-Principles Study to Device Simulation

Lin,

Xue,

Persson

et al. 2024

ACS Appl. Mater. Interfaces

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show abstract

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Copper Selenophosphate, Cu₃PSe₄, Nanoparticle Synthesis: Octadecane Is the Key to a Simplified, Atom-Economical Reaction

Cited by 1 publication

References 90 publications

Theoretical Optimization of an Earth-Abundant and Environmentally Friendly Photovoltaic Absorber Cu₃PSe₄ from First-Principles Study to Device Simulation

Theoretical Optimization of an Earth-Abundant and Environmentally Friendly Photovoltaic Absorber Cu₃PSe₄ from First-Principles Study to Device Simulation

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Copper Selenophosphate, Cu3PSe4, Nanoparticle Synthesis: Octadecane Is the Key to a Simplified, Atom-Economical Reaction

Cited by 1 publication

References 90 publications

Theoretical Optimization of an Earth-Abundant and Environmentally Friendly Photovoltaic Absorber Cu3PSe4 from First-Principles Study to Device Simulation

Theoretical Optimization of an Earth-Abundant and Environmentally Friendly Photovoltaic Absorber Cu3PSe4 from First-Principles Study to Device Simulation

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Copper Selenophosphate, Cu₃PSe₄, Nanoparticle Synthesis: Octadecane Is the Key to a Simplified, Atom-Economical Reaction

Theoretical Optimization of an Earth-Abundant and Environmentally Friendly Photovoltaic Absorber Cu₃PSe₄ from First-Principles Study to Device Simulation

Theoretical Optimization of an Earth-Abundant and Environmentally Friendly Photovoltaic Absorber Cu₃PSe₄ from First-Principles Study to Device Simulation