Model-based optimization of KGeCl₃ perovskite solar cells for lead‑free inorganic photovoltaic conversion

Authors

  • Hayat Arbouz University Saad Dahlab Blida1

DOI:

https://doi.org/10.22399/ijcesen.5527

Keywords:

Perovskite, Photovoltaic, Modelling, High-Efficiency

Abstract

The performance and optimization of a perovskite solar cell employing an inorganic, lead‑free absorber with a 1.1 eV bandgap were investigated using numerical modeling and simulation. The FTO/TiO2/KGeCl3/Spiro‑OMeTAD/Au, architecture was assessed while layer thicknesses, doping concentrations, and bulk defect densities of the ETL, absorber, and HTL were varied, and while interfacial defect densities at the ETL/absorber and absorber/HTL junctions were modified. Additionally, 36 device configurations combining different ETL and HTL materials were compared. These simulations provided useful information for structural optimization and performance improvement; a maximum conversion efficiency of 21.11% was achieved with the optimized single-junction structure FTO/SnS2/KGeCl3/MoS2/Au, and 28.36 % with the FAPbI3/KGeCl3 tandem structure. The potential of KGeCl₃ as a lead-free perovskite absorber was thus demonstrated, and the prospects for the future development of sustainable photovoltaic devices were highlighted.

References

[1]Al-Ali, S., Olabi, A. G., & Mahmoud, M. (2025). A review of solar photovoltaic technologies: Developments, challenges, and future perspectives. Energy Conversion and Management: X. 27:101057. DOI:10.1016/j.ecmx.2025.101057 DOI: https://doi.org/10.1016/j.ecmx.2025.101057

[2]Jeong, J., Kim, M., Seo, J., et al. (2021). Pseudo-halide anion engineering for α-FAPbI3 perovskite solar cells. Nature. 592:381-385. DOI:10.1038/s41586-021-03406-5 DOI: https://doi.org/10.1038/s41586-021-03406-5

[3]Xiao, J., et al. (2023). Development of lead-free perovskite solar cells: Properties, opportunities and challenges. Renewable and Sustainable Energy Reviews. 189:113926. DOI:10.1016/j.rser.2023.113926 DOI: https://doi.org/10.1016/j.rser.2023.113926

[4]Mohandes, A., & Moradi, M. (2025). Achieving 27.20% efficiency for a lead-free double perovskite solar cell with all inorganic Cs2BiAgI6 using AZO UTL as a passivation layer. Materials Advances. 6(4):1520-1539. DOI:10.1039/D4MA01280A DOI: https://doi.org/10.1039/D4MA01280A

[5]Mahmud, M. A., Duong, T., Peng, J., Wu, Y., Shen, H., Walter, D., Nguyen, H. T., Mozaffari, N., Tabi, G. D., Cathro, M., Grant, D. E., Mahmud, M. A. H., White, T. P., Weber, K., & Catchpole, K. (2020). Origin of efficiency loss and stabilization strategies in tin-based perovskite solar cells. Advanced Functional Materials. 30(49):2005081. DOI:10.1002/adfm.202005081

[6]Krishnamoorthy, T., Ding, H., Yan, C., Leong, W. L., Baikie, T., Zhang, Z., Sherburne, M., Li, S., Asta, M., Mathews, N., & Mhaisalkar, S. G. (2015). Lead-free germanium iodide perovskite materials for photovoltaic applications. Journal of Materials Chemistry A. 3(47):23829-23832. DOI:10.1039/C5TA05741H DOI: https://doi.org/10.1039/C5TA05741H

[7]Hamukwaya, S. L., Hao, H., Mashingaidze, M. M., Zhong, T., Tang, S., Dong, J., Xing, J., & Liu, H. (2022). Potassium iodide-modified lead-free Cs3Bi2I9 perovskites for enhanced high-efficiency solar cells. Nanomaterials. 12(21):3751. DOI:10.3390/nano12213751 DOI: https://doi.org/10.3390/nano12213751

[8]Alsalme, A., Khan, R. A., Altowairqi, M. F., & Almuryyi, N. A. (2023). Theoretical and experimental study of methyl ammonium antimony iodide-based lead-free perovskite solar cells. Energies. 16(1):236. DOI:10.3390/en16010236 DOI: https://doi.org/10.3390/en16010236

[9]Aina, S., Villacampa, B., & Bernechea, M. (2021). Earth-abundant non-toxic perovskite nanocrystals for solution processed solar cells. Materials Advances. 2(13):4140-4151. DOI:10.1039/d1ma00245g DOI: https://doi.org/10.1039/D1MA00245G

[10]Abbasi, Z., Jan, S. T., Safeer, M., Imran, M., & Rehman, A. U. (2025). Optimization & enhancement of KGeCl3-based perovskite solar cells through charge transport layer engineering. RSC Advances. 15:2525-2544. DOI:10.1039/d4ra08299k DOI: https://doi.org/10.1039/D4RA08299K

[11]Namisi, M. M., Musembi, R. J., Mulwa, W. M., & Aduda, B. O. (2023). DFT study of cubic, tetragonal and trigonal structures of KGeCl3 perovskites for photovoltaic applications. Computational Condensed Matter. 34:e00772. DOI:10.1016/j.cocom.2022.e00772 DOI: https://doi.org/10.1016/j.cocom.2022.e00772

[12]Tarekuzzaman, M., Ishraq, M. H., Parves, M. S., Rayhan, M. A., Ahmad, S., Rasheduzzaman, M., Al Mamun, K. A., Hossen, M. M., & Hasan, M. Z. (2024). An in-depth investigation of lead-free KGeCl3 perovskite solar cells employing optoelectronic, thermomechanical, and photovoltaic properties: DFT and SCAPS-1D frameworks. Physical Chemistry Chemical Physics. 26(39):27704-27734. DOI:10.1039/d4cp02974g DOI: https://doi.org/10.1039/D4CP02974G

[13]Sarhani, M. E., Dahame, T., Belkhir, M. L., Bentria, B., & Begagra, A. (2023). Ab-initio study of electronic, mechanical, optical and thermoelectric properties of KGeCl3 for photovoltaic application. Heliyon. 9(9):e19808. DOI:10.1016/j.heliyon.2023.e19808 DOI: https://doi.org/10.1016/j.heliyon.2023.e19808

[14]Al-Ashouri, A., Köhnen, E., Li, B., et al. (2020). Monolithic perovskite/silicon tandem solar cell with >29% efficiency by enhanced hole extraction. Science. 370(6522):1300-1309. DOI:10.1126/science.abd4016 DOI: https://doi.org/10.1126/science.abd4016

[15]Arbouz, H. (2024). Study of an efficient and environmentally friendly germanium-based CsGeI3 perovskite structure for single and double solar cells. International Journal of Computational and Experimental Science and Engineering. 10(1):33-41. DOI:10.22399/ijcesen.250 DOI: https://doi.org/10.22399/ijcesen.250

[16]Lee, B., Stoumpos, C. C., Zhou, N., Hao, F., Malliakas, C., Yeh, C.-Y., Marks, T. J., Kanatzidis, M. G., & Chang, R. P. H. (2014). Air-stable molecular semiconducting iodosalts for solar cell applications: Cs2SnI6 as a hole conductor. Journal of the American Chemical Society. 136(43):15379-15385. DOI:10.1021/ja508464w DOI: https://doi.org/10.1021/ja508464w

[17]Burgelman, M., Nollet, P., & Degrave, S. (2000). Modelling polycrystalline semiconductor solar cells. Thin Solid Films. 361-362:527-532. DOI:10.1016/S0040-6090(99)00825-1 DOI: https://doi.org/10.1016/S0040-6090(99)00825-1

[18]Eperon, G. E., Leijtens, T., Bush, K. A., et al. (2016). Perovskite-perovskite tandem photovoltaics with optimized band gaps. Science. 354(6314):861-865. DOI:10.1126/science.aaf9717 DOI: https://doi.org/10.1126/science.aaf9717

[19]PTC Inc. (2025). PTC Mathcad Prime 11 (Version 11) [Computer software]. https://www.mathcad.com

[20]Benmir, A., & Aida, M. S. (2013). Analytical modeling and simulation of CIGS solar cells. Energy Procedia. 36:618-627. DOI:10.1016/j.egypro.2013.07.073 DOI: https://doi.org/10.1016/j.egypro.2013.07.071

[21]Ali, Z. M., Ćalasan, M., Mostafa, M. H., & Abdel Aleem, S. H. E. (2024). Analytical modeling of novel equivalent circuits of double diode solar cell circuits using a special transcendental function approach. PLOS ONE. 19(11):e0313713. DOI:10.1371/journal.pone.0313713 DOI: https://doi.org/10.1371/journal.pone.0313713

[22]Courel, M., Andrade-Arvizu, J. A., & Vigil-Galán, O. (2014). Towards a CdS/Cu2ZnSnS4 solar cell efficiency improvement: A theoretical approach. Applied Physics Letters. 105(23):233501. DOI:10.1063/1.4903826 DOI: https://doi.org/10.1063/1.4903826

[23]De Wolf, S., Holovsky, J., Moon, S.-J., Löper, P., Niesen, B., Ledinsky, M., Haug, F.-J., Yum, J.-H., & Ballif, C. (2014). Organometallic halide perovskites: Sharp optical absorption edge and its relation to photovoltaic performance. The Journal of Physical Chemistry Letters. 5(6):1035-1039. DOI:10.1021/jz500279b DOI: https://doi.org/10.1021/jz500279b

[24]Lu, S., Zhou, Q., Ouyang, Y., Guo, Y., Li, Q., & Wang, J. (2018). Accelerated discovery of stable lead-free hybrid organic-inorganic perovskites via machine learning. Nature Communications. 9:3405. DOI:10.1038/s41467-018-05761-w DOI: https://doi.org/10.1038/s41467-018-05761-w

[25]Shockley, W., & Queisser, H. J. (1961). Detailed balance limit of efficiency of p-n junction solar cells. Journal of Applied Physics. 32(3):510-519. DOI:10.1063/1.1736034 DOI: https://doi.org/10.1063/1.1736034

[26]Zhang, F. (2023). The numerical simulation of CIS/CISSe graded band gap solar cell using SCAPS-1D software. Journal of Nanoparticle Research. 25(12):256. DOI:10.1007/s11051-023-05906-z DOI: https://doi.org/10.1007/s11051-023-05906-z

[27]Saif, A. A., & Alahmadi, G. (2025). Optimization of HTL and ETL materials and parameters for high-efficiency CH3NH3SnI3 perovskite solar cells. AIMS Materials Science. 12(5):1004-1024. DOI:10.3934/matersci.2025046 DOI: https://doi.org/10.3934/matersci.2025046

[28]Kohnehpoushi, S., Nazari, P., Nejand, B. A., & Eskandari, M. (2018). MoS2: A two-dimensional hole-transporting material for high-efficiency, low-cost perovskite solar cells. Nanotechnology. 29(20):205201. DOI:10.1088/1361-6528/aab1d4 DOI: https://doi.org/10.1088/1361-6528/aab1d4

[29]Zhang, Z., et al. (2022). Ultraviolet photocatalytic degradation of perovskite solar cells: Progress, challenges, and strategies. Nano Energy. 93:106812. DOI:10.1016/j.nanoen.2021.106812 DOI: https://doi.org/10.1016/j.nanoen.2021.106812

[30]Zhou, Y., et al. (2021). A spiro-OMeTAD based semiconductor composite with over 100 °C glass transition temperature for durable perovskite solar cells. Nano Energy. 83:105655. DOI:10.1016/j.nanoen.2020.105655 DOI: https://doi.org/10.1016/j.nanoen.2020.105655

[31]Gedi, S., Alhammadi, S., Noh, J., Minnam Reddy, V. R., Park, H., Rabie, A. M., Shim, J.-J., Kang, D., & Kim, W. K. (2022). SnS2 nanoparticles and thin film for application as an adsorbent and photovoltaic buffer. Nanomaterials. 12(2):282. DOI:10.3390/nano12020282 DOI: https://doi.org/10.3390/nano12020282

[32]Wang, Q. H., Kalantar-Zadeh, K., Kis, A., Coleman, J. N., & Strano, M. S. (2012). Electronics and optoelectronics of two-dimensional transition metal dichalcogenides. Nature Nanotechnology. 7:699-712. DOI:10.1038/nnano.2012.193 DOI: https://doi.org/10.1038/nnano.2012.193

[33]Hao, F., Stoumpos, C. C., Cao, D. H., Chang, R. P. H., & Kanatzidis, M. G. (2014). Lead-free solid-state organic–inorganic halide perovskite solar cells. Nature Photonics. 8:489-494. DOI:10.1038/nphoton.2014.82 DOI: https://doi.org/10.1038/nphoton.2014.82

[34]Yasin, S., Waar, Z. A., & Moustafa, M. (2024). Eco-friendly KGeCl3 solar cells: Performance enhancement through HTL engineering. 2024 International Semiconductor Conference (CAS). IEEE. 91-94. DOI:10.1109/CAS62834.2024.10736857 DOI: https://doi.org/10.1109/CAS62834.2024.10736857

[35]Rehman, U. U., et al. (2025). Improving efficiency of germanium-based perovskite solar cells with graphene interface layer: A strategy to minimize charge recombination. Journal of Physics and Chemistry of Solids. 198:112487. DOI:10.1016/j.jpcs.2024.112487 DOI: https://doi.org/10.1016/j.jpcs.2024.112487

[36]Li, X., Zhao, X., Gu, Y., Yin, X., Nan, H., Tai, M., Chen, H., Shen, H., & Lin, H. (2018). Solution-processed kesterite Cu2ZnSnS4 as efficient hole extraction layer for inverted perovskite solar cells. Chemistry Letters. 47(6):817-820. DOI:10.1246/cl.180219 DOI: https://doi.org/10.1246/cl.180219

[37]Kumar, M. H., Dharani, S., Leong, W. L., et al. (2014). Lead-free halide perovskite solar cells with high photocurrents realized through vacancy modulation. Advanced Materials. 26(41):7122-7127. DOI:10.1002/adma.201401991 DOI: https://doi.org/10.1002/adma.201401991

[38]Bush, K. A., Palmstrom, A. F., Yu, Z. J., et al. (2017). 23.6%-efficient monolithic perovskite/silicon tandem solar cells with improved stability. Nature Energy. 2:17009. DOI:10.1038/nenergy.2017.9 DOI: https://doi.org/10.1038/nenergy.2017.9

[39]Tong, J., Song, Z., Kim, D. H., et al. (2019). Carrier lifetimes of >1 μs in Sn-Pb perovskites enable efficient all-perovskite tandem solar cells. Science. 364(6439):475-479. DOI:10.1126/science.aav7911 DOI: https://doi.org/10.1126/science.aav7911

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Published

2025-11-30

How to Cite

Arbouz, H. (2025). Model-based optimization of KGeCl₃ perovskite solar cells for lead‑free inorganic photovoltaic conversion. International Journal of Computational and Experimental Science and Engineering, 11(3). https://doi.org/10.22399/ijcesen.5527

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Research Article