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Online Published: 27 Dec 2024
 


Phosphorus Doping Effects on the Optoelectronic Properties of K₂AgAsBr₆ Double Perovskites for Photovoltaic Applications

Abdelmounaim Laassouli, Lhouceine Moulaoui, Abdelhafid Najim, Hamza Errahoui, Khalid Rahmani, Youssef Lachtioui, Omar Bajjou Omar Bajjou.


Abstract
This work explores the modifications of optoelectronic properties in K₂AgAsBr₆ double perovskites induced by phosphorus doping. First-principles calculations using the CASTEP code with the PBE functional were carried out based on density functional theory (DFT). Our research investigates the electronic structure and optical behavior of the cubic Fm-3m phase of K₂AgAsBr₆, K₂AgAs₀.₈P₀.₂Br₆, and K₂AgAs₀.₆P₀.₄Br₆ to elucidate the impact of progressive phosphorus (P) substitution. P was chosen for its potential to modify the electronic structure due to its smaller atomic radius and different valence orbital energies compared to As. Our results reveal a systematic narrowing of the band gap with increasing P content, from 0.749 eV for the undoped compound to 0.587 eV for K₂AgAs₀.₈P₀.₂Br₆ and 0.424 eV for K₂AgAs₀.₆P₀.₄Br₆. This trend is attributed to the upward shift of the valence band maximum due to the higher energy of P 3p orbitals compared to As 4p orbitals. Analysis of the density of states confirms increased hybridization between P-p and As-p states at the valence band edge. Optical properties, including absorption coefficient, dielectric function, refractive index, and extinction coefficient, demonstrate a consistent red-shift and broadening of spectral features with P doping. Notably, P-substituted compounds exhibit enhanced absorption in the visible light region, with up to a 20% increase in the absorption coefficient at 550 nm for K₂AgAs₀.₆P₀.₄Br₆ compared to the undoped compound. This study reveals that elemental substitution offers a viable route to tailor optical and electronic properties of double perovskites, paving the way for the design of novel materials for next-generation photovoltaic and photoelectric devices.

Key words: Double perovskites, phosphorus doping, photoelectric devices, DFT calculations, band gap.


 
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How to Cite this Article
Pubmed Style

Laassouli A, Moulaoui L, Najim A, Errahoui H, Rahmani K, Lachtioui Y, Bajjou OBO. Phosphorus Doping Effects on the Optoelectronic Properties of K₂AgAsBr₆ Double Perovskites for Photovoltaic Applications. Sol. Energy Sustain. Dev.. 2024; 14(2): 1-11.

doi:10.51646/jsesd.v14iSI_MSMS2E.407

Web Style

Laassouli A, Moulaoui L, Najim A, Errahoui H, Rahmani K, Lachtioui Y, Bajjou OBO. Phosphorus Doping Effects on the Optoelectronic Properties of K₂AgAsBr₆ Double Perovskites for Photovoltaic Applications. https://www.jsesd.org/?mno=302658315 [Access: November 12, 2026].

doi:10.51646/jsesd.v14iSI_MSMS2E.407

AMA (American Medical Association) Style

Laassouli A, Moulaoui L, Najim A, Errahoui H, Rahmani K, Lachtioui Y, Bajjou OBO. Phosphorus Doping Effects on the Optoelectronic Properties of K₂AgAsBr₆ Double Perovskites for Photovoltaic Applications. Sol. Energy Sustain. Dev.. 2024; 14(2): 1-11.


doi:10.51646/jsesd.v14iSI_MSMS2E.407

Vancouver/ICMJE Style

Laassouli A, Moulaoui L, Najim A, Errahoui H, Rahmani K, Lachtioui Y, Bajjou OBO. Phosphorus Doping Effects on the Optoelectronic Properties of K₂AgAsBr₆ Double Perovskites for Photovoltaic Applications. Sol. Energy Sustain. Dev.. (2024), [cited November 12, 2026]; 14(2): 1-11.


doi:10.51646/jsesd.v14iSI_MSMS2E.407

Harvard Style

Laassouli, A., Moulaoui, . L., Najim, . A., Errahoui, . H., Rahmani, . K., Lachtioui, . Y. & Bajjou, . O. B. O. (2024) Phosphorus Doping Effects on the Optoelectronic Properties of K₂AgAsBr₆ Double Perovskites for Photovoltaic Applications. Sol. Energy Sustain. Dev., 14 (2), 1-11.


doi:10.51646/jsesd.v14iSI_MSMS2E.407

Turabian Style

Laassouli, Abdelmounaim, Lhouceine Moulaoui, Abdelhafid Najim, Hamza Errahoui, Khalid Rahmani, Youssef Lachtioui, and Omar Bajjou Omar Bajjou. 2024. Phosphorus Doping Effects on the Optoelectronic Properties of K₂AgAsBr₆ Double Perovskites for Photovoltaic Applications. Solar Energy and Sustainable Development, 14 (2), 1-11.


doi:10.51646/jsesd.v14iSI_MSMS2E.407

Chicago Style

Laassouli, Abdelmounaim, Lhouceine Moulaoui, Abdelhafid Najim, Hamza Errahoui, Khalid Rahmani, Youssef Lachtioui, and Omar Bajjou Omar Bajjou. "Phosphorus Doping Effects on the Optoelectronic Properties of K₂AgAsBr₆ Double Perovskites for Photovoltaic Applications." Solar Energy and Sustainable Development 14 (2024), 1-11.


doi:10.51646/jsesd.v14iSI_MSMS2E.407

MLA (The Modern Language Association) Style

Laassouli, Abdelmounaim, Lhouceine Moulaoui, Abdelhafid Najim, Hamza Errahoui, Khalid Rahmani, Youssef Lachtioui, and Omar Bajjou Omar Bajjou. "Phosphorus Doping Effects on the Optoelectronic Properties of K₂AgAsBr₆ Double Perovskites for Photovoltaic Applications." Solar Energy and Sustainable Development 14.2 (2024), 1-11. Print.


doi:10.51646/jsesd.v14iSI_MSMS2E.407

APA (American Psychological Association) Style

Laassouli, A., Moulaoui, . L., Najim, . A., Errahoui, . H., Rahmani, . K., Lachtioui, . Y. & Bajjou, . O. B. O. (2024) Phosphorus Doping Effects on the Optoelectronic Properties of K₂AgAsBr₆ Double Perovskites for Photovoltaic Applications. Solar Energy and Sustainable Development, 14 (2), 1-11.


doi:10.51646/jsesd.v14iSI_MSMS2E.407

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