Miss Sana Zafar

Higher Degree by Research Candidate

School of Chemical Engineering

College of Engineering and Information Technology


I am a PhD candidate in Chemical Engineering at the University of Adelaide, within the College of Engineering and Information Technology, with a background in physics.
My research focuses on investigating the solubility limits of gold, silver, bismuth, and tellurium in phases of the bornite–digenite solid solution. This work employs advanced computational approaches, particularly machine learning potentials integrated with atomistic simulations, to understand the mechanisms governing the incorporation and distribution of these critical and precious elements at the atomic scale.

Date Position Institution name
2025 - 2026 Lecturer National University of Modern Languages

Year Citation
2025 Zaman, M., Zafar, S., Zeba, I., & Gillani, S. S. A. (2025). DFT assessment of KBeO3-xHx perovskites: Revealing ion substitution mechanisms for enhanced solid hydrogen storage. International Journal of Hydrogen Energy, 138, 307-319.
DOI Scopus7 WoS7
2025 Zaman, M., Rehman, M. A., Zeba, I., Zafar, S., & Gillani, S. S. A. (2025). Optimised structural, electronic, optical and mechanical properties of SrTiO<sub>3-x</sub>H<sub>x</sub> for photovoltaic applications: a DFT insight. MOLECULAR PHYSICS, 123(11), 16 pages.
DOI WoS18
2025 Gillani, S. S. A., Zeba, I., Zaman, M., Zafar, S., & Ali, M. A. (2025). A DFT based theoretical exploration of hydrogen doped LiZnO3 perovskite for hydrogen storage applications. Journal of Physics and Chemistry of Solids, 199, 13 pages.
DOI Scopus7 WoS6
2025 Zafar, S., Fatima, R., Gillani, S. S. A., Zaman, M., Ahmad, B., & Akhtar, D. (2025). Novel MgBH<sub>3</sub> (B = Al, Si, P, S) perovskites Predicted via DFT for high-performance solid hydrogen systems. MATERIALS TODAY PHYSICS, 57, 14 pages.
DOI WoS6
2024 Zafar, S., Zeba, I., & Gillani, S. S. A. (2024). Probing ion substitution in NaAlO3-xHx perovskites for advanced hydrogen storage systems: A prediction through DFT. International Journal of Hydrogen Energy, 94, 285-299.
DOI Scopus11 WoS10
2024 Zafar, S., Zeba, I., Zaman, M., Shakil, M., & Gillani, S. S. A. (2024). First principles computation of novel hydrogen-doped CsSrO<sub>3</sub> with excellent optoelectronic properties as a potential photocatalyst for water splitting. PHYSICA SCRIPTA, 99(7), 17 pages.
DOI WoS21
2024 Ahmad, B., Siddique, S., Zeba, I., Zafar, S., Shakil, M., & Gillani, S. S. A. (2024). Semiconductor-metal transition in TlPbF<sub>3</sub> under isotropic pressure and its impact on optical, elastic and mechanical properties: a DFT computation with HSE06. PHYSICA SCRIPTA, 99(10), 16 pages.
DOI WoS2

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