University of Science and Technology Bannu KPK | Pakistan
Dr. Asif Nawaz Khan is a Pakistani physicist and lecturer at the University of Science and Technology Bannu (USTB), specializing in computational materials science. He is currently pursuing a Ph.D. in Physics at USTB, after completing an M.Phil. from Gomal University and an M.Sc. from Kohat University. Since 2009, he has been actively involved in teaching, supervising BS and M.Phil students, and guiding research in computational simulations and solar cell device modeling. His research focuses on the design and analysis of lead-free perovskite materials (3D and 2D) and their structural, optical, thermoelectric, elastic, thermodynamic, and phonon properties, along with molecular dynamics studies. He employs advanced simulation tools including WIEN2k, Quantum Espresso, CASTEP, and SCAPS-1D, and applies machine learning techniques for material property prediction. Dr. Khan has co-authored multiple high-impact publications, currently holding an h-index of 3 with 38 citations, reflecting his contributions to clean energy materials and sustainable photovoltaics. His work advances the understanding and development of efficient, stable, and multifunctional energy materials. Overall, Dr. Khan is committed to advancing computational materials research and training the next generation of scientists in energy and optoelectronic applications.
Featured Publications
Khan, A., Khan, N. U., Nawaz, A., Ullah, K., & Manan, A. (2024). A DFT study to explore structural, electronic, optical and mechanical properties of lead-free Na₂MoXO₆ (X= Si, Ge, Sn) double perovskites for photovoltaic and optoelectronic applications. Computational and Theoretical Chemistry, 1240, 114834. https://doi.org/10.1016/j.comptc.2024.114834
Hosen, A., Mousa, A. A., Nemati-Kande, E., Khan, A. N., Abu-Jafar, M. S., … (2025). Systematic computational screening and design of double perovskites Q₂LiMH₆ (Q= K, Rb; M= Ga, In, Tl) for efficient hydrogen storage: A DFT and AIMD approach. Surfaces and Interfaces, 106608. https://doi.org/10.1016/j.surfin.2025.106608
Khan, A. N., Rabhi, S., Jehangir, M. A., Charif, R., Khan, N. U., Begagra, A., … (2025). Evaluating A₂SrGeI₆ (A= K and Rb) lead-free double perovskites: Structural, elastic, and optoelectronic insights for clean energy. Inorganic Chemistry Communications, 174, 113949. https://doi.org/10.1016/j.inoche.2025.113949
Khan, N. U., Ghani, U., Khan, A., Khan, A. N., Ullah, K., Ali, R., & Fadhali, M. M. (2025). Theoretical insight into stabilities and optoelectronic properties of RbZnX₃ (X=Cl, Br) halide perovskites for energy conversion applications. Optical and Quantum Electronics, 57(1), 109. https://doi.org/10.1007/s11082-025-04789-1
Rabhi, S., Khan, A. N., Chinoune, O., Charif, R., Bouri, N., Al-Qaisi, S., … (2025). Insight into NaSiCl₃: A lead-free perovskite for the next generation revealed by DFT and SCAPS-1D. Physical Chemistry Chemical Physics, 27(25), 13490–13507. https://doi.org/10.1039/D5CP02345A