First-principles Computation of Cubic CsGeF3 Perovskite's Structural,  Elastic, and Mechanical Properties

Auteur/ices

  • Muhammed Sanni Otto
    Department of Physics, Federal University of Lafia, Nasarawa State, Nigeria
  • Muhammad Sanusi Liman
    Department of Physics, Federal University of Lafia, Nasarawa State, Nigeria
  • Abubakar Danyarima Abdullahi
    Department of Physics, Federal University of Lafia, Nasarawa State, Nigeria
  • Lawal Abdullahi
    Department of Physics, Ahmadu Bello University Zaria, Kaduna State, Nigeria
  • Faisal Muhammad Usman
    Department of Physics, Federal University of Lafia, Nasarawa State, Nigeria
  • Zahra Sanusi Liman
    Department of Physics, Federal University of Lafia, Nasarawa State, Nigeria

Mots-clés :

Array, Array, Array, Array

Résumé

The research investigates the structural, elastic and mechanical characteristics of lead-free cubic CsGeF3 perovskite under density functional theory (DFT) through combined Quantum Espresso and Thermo_PW computational techniques. The researchers conducted three exchange-correlation functional tests (PZ, PBE, and WC) to determine lattice parameter optimization, elastic constant computation and mechanical stability assessment. The research showed that optimized lattice constants achieved results which closely aligned with existing theoretical data. The material's mechanical stability is demonstrated by its predicted elastic constants which require cubic crystal structures to maintain structural integrity. The evaluation of material’s mechanical properties used Young's, Shear modulus, and Bulk moduli, Poisson's and Pugh's ratio, machinability index, Vickers hardness test and anisotropy factor measurement. The study found that CsGeF3 can withstand compression while displaying ductile behaviour in certain operational situations. The comprehensive study shows that CsGeF3 functions as a lead-free perovskite which shows potential in optoelectronic devices and solar energy harvesting technologies.

Dimensions

Abd Mutalib, M., Ahmad Ludin, N., Nik Ruzalman, N. A. A., Barrioz, V., Sepeai, S., Mat Teridi, M. A., Su’ait, M. S., Ibrahim, M. A., & Sopian, K. (2018). Progress towards highly stable and lead-free perovskite solar cells. Materials for Renewable and Sustainable Energy, 7(2), 7. https://doi.org/10.1007/s40243-018-0113-0

Ahmad, I. (2014). Elastic constants of cubic crystals. Computational Materials Science. https://doi.org/10.1016/J.COMMATSCI.2014.08.027

Al-Muhimeed, T. I., Aljameel, A. I., Mera, A., Saad, S., Nazir, G., Albalawi, H., Bouzgarrou, S., Hegazy, H. H., & Mahmood, Q. (2022). First principle study of optoelectronic and mechanical properties of lead-free double perovskites Cs2 SeX6 (X = Cl, Br, I). Journal of Taibah University for Science, 16(1), 155–162. https://doi.org/10.1080/16583655.2022.2035927

Aslam, M., Mahmood, T., & Naeem, A. (2021). Organic Inorganic Perovskites: A Low-Cost-Efficient Photovoltaic Material (Vol. 11). IntechOpen. https://books.google.com/books?hl=en&lr=&id=2KMtEAAAQBAJ&oi=fnd&pg=PA71&dq=Madeeha+Aslam,+Tahira+Mahmood+and+Abdul+Naeem,+Organic+Inorganic+Perovskites:+A+Low-Cost-Efficient+Photovoltaic+Material+(2021).+DOI:+http://dx.doi.org/10.5772/intechopen.94104&ots=wc6h4NGsJu&sig=PABqjHQR8iDqICwbz2uLhVYfmx0

Atarah, S. A. (2023). A first-principles study of the Mechanical Stability and Electronic Properties of Lead-free Halide Inorganic Double Perovskites Cs2InAgX6 (X= F, Br, Cl, I). Science and Development, 7(2), 17–31. https://www.ajol.info/index.php/jsdugs/article/view/259061

Barsoum, M. W., & Radovic, M. (2011). Elastic and Mechanical Properties of the MAX Phases. Annual Review of Materials Research, 41(Volume 41, 2011), 195–227. https://doi.org/10.1146/annurev-matsci-062910-100448

Chen, X.-Q., Niu, H., Li, D., & Li, Y. (2011). Modeling hardness of polycrystalline materials and bulk metallic glasses. Intermetallics, 19(9), 1275–1281. https://doi.org/10.1016/j.intermet.2011.03.026

Correa-Baena, J.-P., Saliba, M., Buonassisi, T., Grätzel, M., Abate, A., Tress, W., & Hagfeldt, A. (2017). Promises and challenges of perovskite solar cells. Science, 358(6364), 739–744. https://doi.org/10.1126/science.aam6323

Gilani, S. S., Tariq, S., Jamil, M. I., Tahir, B., & Faridi, M. A. (2018). Elucidating DFT study on structural, electronic, thermal and elastic properties of SrTcO3 by using GGA and mBJ approach. Chinese Journal of Physics, 56(1), 308–314. https://www.sciencedirect.com/science/article/pii/S0577907317315721

Glazer, A. M. (1972). The classification of tilted octahedra in perovskites. Acta Crystallographica Section B: Structural Crystallography and Crystal Chemistry, 28(11), 3384–3392. https://journals.iucr.org/b/issues/1972/11/00/a09401/a09401.pdf

Goldschmidt, V. M. (1926). Die Gesetze der Krystallochemie. Die Naturwissenschaften, 14(21), 477–485. https://doi.org/10.1007/BF01507527

Houari, M., Bouadjemi, B., Haid, S., Matougui, M., Lantri, T., Aziz, Z., Bentata, S., & Bouhafs, B. (2020). Semiconductor behavior of halide perovskites AGeX3 (A = K, Rb and Cs; X = F, Cl and Br): First-principles calculations. Indian Journal of Physics, 94(4), 455–467. https://doi.org/10.1007/s12648-019-01480-0

Jubair, M., Tanveer Karim, A. M. M., Nuruzzaman, M., Roknuzzaman, M., & Zilani, M. A. K. (2021). Pressure dependent structural, elastic and mechanical properties with ground state electronic and optical properties of half-metallic Heusler compounds Cr2YAl (Y=Mn, Co): First-principles study. Heliyon, 7(12), e08585. https://doi.org/10.1016/j.heliyon.2021.e08585

Ke, W., Stoumpos, C. C., & Kanatzidis, M. G. (2019). “Unleaded” Perovskites: Status Quo and Future Prospects of Tin‐Based Perovskite Solar Cells. Advanced Materials, 31(47), 1803230. https://doi.org/10.1002/adma.201803230

Kojima, A., Teshima, K., Shirai, Y., & Miyasaka, T. (2009). Organometal Halide Perovskites as Visible-Light Sensitizers for Photovoltaic Cells. Journal of the American Chemical Society, 131(17), 6050–6051. https://doi.org/10.1021/ja809598r

Magdalin, A. E., Nixon, P. D., Jayaseelan, E., Sivakumar, M., Devi, S. K. N., Subathra, M. S. P., Kumar, N. M., & Ananthi, N. (2023). Development of lead-free perovskite solar cells: Opportunities, challenges, and future technologies. Results in Engineering, 101438. https://www.sciencedirect.com/science/article/pii/S2590123023005650

Monkhorst, H. J., & Pack, J. D. (1976). Special points for Brillouin-zone integrations. Physical Review B, 13(12), 5188–5192. https://doi.org/10.1103/PhysRevB.13.5188

Naher, M. I., & Naqib, S. H. (2021). An ab-initio study on structural, elastic, electronic, bonding, thermal, and optical properties of topological Weyl semimetal TaX (X = P, As). Scientific Reports, 11(1), 5592. https://doi.org/10.1038/s41598-021-85074-z

Park, N.-G. (2015). Perovskite solar cells: An emerging photovoltaic technology. Materials Today, 18(2), 65–72. https://www.sciencedirect.com/science/article/pii/S1369702114002570

Parvin, F., & Naqib, S. H. (2019). Structural, elastic, electronic, thermodynamic, and optical properties of layered BaPd2As2 pnictide superconductor: A first principles investigation. Journal of Alloys and Compounds, 780, 452–460. https://doi.org/10.1016/j.jallcom.2018.12.021

Pugh, S. F. (1954). XCII. Relations between the elastic moduli and the plastic properties of polycrystalline pure metals. The London, Edinburgh, and Dublin Philosophical Magazine and Journal of Science. (world). https://doi.org/10.1080/14786440808520496

Rahman, Md. A., Mostari, F., Hasan, Md. Z., Irfan, A., Rahman, Md. F., Hosain, M. J., Mouna, S. C., Chowdhury, I. A., Rasheduzzaman, Md., & Choudhury, M. S. H. (2023). First principles study on the structural, elastic, electronic, optical and thermal properties of lead-free perovskites CsCaX3(X=F, Cl, Br). Physica B: Condensed Matter, 669, 415260. https://doi.org/10.1016/j.physb.2023.415260

Selmani, Y., Labrim, H., Mouatassime, M., & Bahmad, L. (2022). Structural, optoelectronic and thermoelectric properties of Cs-based fluoroperovskites CsMF3 (M= Ge, Sn or Pb). Materials Science in Semiconductor Processing, 152, 107053. https://www.sciencedirect.com/science/article/pii/S1369800122005820

Snaith, H. J. (2013). Perovskites: The Emergence of a New Era for Low-Cost, High-Efficiency Solar Cells. The Journal of Physical Chemistry Letters, 4(21), 3623–3630. https://doi.org/10.1021/jz4020162

Sun, Z., Music, D., Ahuja, R., & Schneider, J. M. (2005). Theoretical investigation of the bonding and elastic properties of nanolayered ternary nitrides. Physical Review B, 71(19), 193402. https://doi.org/10.1103/PhysRevB.71.193402

cover

Publiée

2026-04-22

Comment citer

First-principles Computation of Cubic CsGeF3 Perovskite’s Structural,  Elastic, and Mechanical Properties. (2026). Lafia Journal of Scientific and Industrial Research, 4(1), 198-205. https://doi.org/10.62050/ljsir2026.v4n1.806

Numéro

Volume 4, Issue 1 (April, 2026), Lafia Journal of Scientific and Industrial Research (LJSIR)

Rubrique

Physical Sciences
Copyright & Licensing

Merci de créditer les auteurs lors de toute citation : M. S. Otto, M. S. Liman, A. D. Abdullahi , Abdullahi Lawal, F. M. Usman, Z. S. Liman (Author) (2026)

Creative Commons License

Ce travail est disponible sous licence Creative Commons Attribution - Partage dans les Mêmes Conditions 4.0 International.

Comment citer

First-principles Computation of Cubic CsGeF3 Perovskite’s Structural,  Elastic, and Mechanical Properties. (2026). Lafia Journal of Scientific and Industrial Research, 4(1), 198-205. https://doi.org/10.62050/ljsir2026.v4n1.806

Articles les plus lus par le ou les mêmes auteur/ices

Articles similaires

1-10 sur 12

Vous pouvez également Lancer une recherche avancée de similarité pour cet article.