Predicting the photovoltaic and optoelectronic potentials of eco-friendly kesterites Ag2PdMX4 (M = Sn, Ge; X = S, Se) through first-principles calculations
5 affiliations
- 1Center for Computational Materials Science, Department of Physics, University of Malakand Chakdara Pakistan +92-344-6643723
- 2Department of Chemistry, College of Science, King Saud University Riyadh 11451 Saudi Arabia
- 3School of Science, Harbin Institute of Technology (Shenzhen) Shenzhen 518055 PR China
- 4Department of Computer Engineering, Biruni University Istanbul–34010 Turkey
- 5Mathematics Research Center, Near East University 99138 Nicosia Cyprus
Abstract
Silver-based kesterite chalcogenides have emerged as attractive substitutes for conventional Cu-based solar absorbers because of their reduced cation disorder, improved electronic properties, and photovoltaic potential. The kesterite compounds Ag2Pd(Sn,Ge)X4 (X = S, Se) were investigated via density functional theory (DFT) calculations and were found to be stable. The structural properties were computed using the GGA-PBEsol functional, while the electronic properties were predicted using the GGA, mBJ, GGA+U, and TB-mBJ+U approaches, confirming the direct band gap nature. The calculated band gap energy values are in the range of 1.19–1.9 eV using mBJ+U, finding them suitable for solar cell applications. Spin–orbit coupling (SOC) calculations reveal that the SOC effect is noticeable and a compound dependent reduction, because heavy atoms like Pd, Ag, Sn, and Se cause band splitting along with band reduction. The valence band maximum is contributed by Ag-4d/Pd-4d and chalcogen-p states, whereas the conduction band minimum is contributed by Sn/Ge-p states, which show strong orbital hybridization near the Fermi level. A strong absorption coefficient (∼105 cm−1), favorable optical response, and low energy loss also demonstrate excellent light-harvesting capability. Photovoltaic performance was evaluated using the SCAPS-1D simulation package, with the solar cell architecture FTO/TiO2/Ag2Pd(Sn,Ge)X4/Cu2O/Pt. Among the Sn-based compounds, Ag2PdSnS4, with its near-optimal band gap, exhibits enhanced photovoltaic performance, achieving an open-circuit voltage (VOC) of 1.22 V, short-circuit current density (JSC) of 24.43 mA cm−2, fill factor (FF) of 80%, and power conversion efficiency (PCE) of 23.8%. In the Ge-based series, Ag2PdGeSe4 exhibits the highest predicted performance with a VOC of 1.10 V, JSC of 30.37 mA cm−2, FF of 76%, and PCE of 25.3%. These results indicate that the studied kesterites are emerging environmentally friendly semiconductors for next-generation thin-film photovoltaic and optoelectronic applications.
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BibTeX
@article{ullah2026predicting,
title = {{Predicting the photovoltaic and optoelectronic potentials of eco-friendly kesterites Ag2PdMX4 (M = Sn, Ge; X = S, Se) through first-principles calculations}},
author = {Ihsan Ullah and Numan Khan and Eman Aldosari and Adnan Ali Khan and Yakup Yildirim and Imad Khan},
journal = {RSC advances},
year = {2026},
month = oct,
doi = {10.1039/d6ra07462f},
url = {https://europepmc.org/article/PMC/PMC13673667},
note = {CC BY-NC},
}
RIS
TY - JOUR
TI - Predicting the photovoltaic and optoelectronic potentials of eco-friendly kesterites Ag2PdMX4 (M = Sn, Ge; X = S, Se) through first-principles calculations
AU - Ihsan Ullah
AU - Numan Khan
AU - Eman Aldosari
AU - Adnan Ali Khan
AU - Yakup Yildirim
AU - Imad Khan
PY - 2026
DA - 2026/10/16
JO - RSC advances
DO - 10.1039/d6ra07462f
UR - https://europepmc.org/article/PMC/PMC13673667
AB - Silver-based kesterite chalcogenides have emerged as attractive substitutes for conventional Cu-based solar absorbers because of their reduced cation disorder, improved electronic properties, and photovoltaic potential. The kesterite compounds Ag2Pd(Sn,Ge)X4 (X = S, Se) were investigated via density functional theory (DFT) calculations and were found to be stable. The structural properties were computed using the GGA-PBEsol functional, while the electronic properties were predicted using the GGA, mBJ, GGA+U, and TB-mBJ+U approaches, confirming the direct band gap nature. The calculated band gap energy values are in the range of 1.19–1.9 eV using mBJ+U, finding them suitable for solar cell applications. Spin–orbit coupling (SOC) calculations reveal that the SOC effect is noticeable and a compound dependent reduction, because heavy atoms like Pd, Ag, Sn, and Se cause band splitting along with band reduction. The valence band maximum is contributed by Ag-4d/Pd-4d and chalcogen-p states, whereas the conduction band minimum is contributed by Sn/Ge-p states, which show strong orbital hybridization near the Fermi level. A strong absorption coefficient (∼105 cm−1), favorable optical response, and low energy loss also demonstrate excellent light-harvesting capability. Photovoltaic performance was evaluated using the SCAPS-1D simulation package, with the solar cell architecture FTO/TiO2/Ag2Pd(Sn,Ge)X4/Cu2O/Pt. Among the Sn-based compounds, Ag2PdSnS4, with its near-optimal band gap, exhibits enhanced photovoltaic performance, achieving an open-circuit voltage (VOC) of 1.22 V, short-circuit current density (JSC) of 24.43 mA cm−2, fill factor (FF) of 80%, and power conversion efficiency (PCE) of 23.8%. In the Ge-based series, Ag2PdGeSe4 exhibits the highest predicted performance with a VOC of 1.10 V, JSC of 30.37 mA cm−2, FF of 76%, and PCE of 25.3%. These results indicate that the studied kesterites are emerging environmentally friendly semiconductors for next-generation thin-film photovoltaic and optoelectronic applications.
SN - 2046-2069
ER -