Dr. Asif Khan | University of Science and Technology Bannu kpk | Pakistan
Asif Nawaz Khan is a committed physicist and lecturer at the University of Science and Technology Bannu, with extensive experience in teaching and research at both undergraduate and postgraduate levels. He is currently pursuing a Ph.D. in Physics and has developed strong expertise in computational and theoretical physics, particularly in the design and analysis of 2D and 3D perovskite materials. His research encompasses structural, optical, thermoelectric, elastic, and thermodynamic properties, alongside solar cell device performance, phonon calculations, and molecular dynamics simulations. Proficient in advanced simulation software and machine learning techniques, he actively supervises students in both experiments and computational modeling, contributing significantly to the advancement of materials science.
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.
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.
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.
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.
Rabhi, S., Khan, A. N., Chinoune, O., Charif, R., Bouri, N., Al-Qaisi, S., Sadaf, 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.
Hosen, A., Sadeghi, A., Abdulhussein, H. A., Nemati-Kande, E., Khan, A. N., … (2025). First-principles insights into NaScQH6 (Q= Fe, Ru, Os): Promising high-density hydrogen storage materials. International Journal of Hydrogen Energy, 177, 151392.
Khan, A. N., Khan, N. U., Khan, A., Ali, R., & Fadhali, M. M. (2025). Lead-free, stable, and effective double Ca2TiXO6 (X= Ge, Sn) perovskites for photovoltaic application. Journal of Sol-Gel Science and Technology, 1–13.
Khan, A. N., Kaleem, M., Khan, N. U., Nasir, A., Khan, A., & Abbasi, M. Z. (2026). Multi-functional DFT and SCAPS-1D analysis of lead-free Z2MgGeI6 (Z= Na, K) double perovskites for optoelectronic, photo-catalytic, and photovoltaic applications. Solar Energy Materials and Solar Cells, 294, 113922.
Khan, A. N., Khan, N. U., Kaleem, M., Tanzeel, M., Nasir, A., Hosen, A., Akremi, A., … (2025). Lead-free X2MgGeI6 (X= Rb, Cs) double perovskites for multi-functional energy applications: A DFT and SCAPS-1D perspective. Solid State Sciences, 108049.
Khan, Z., Manan, A., Khan, N. U., Khan, A. N., Khan, A., & Liu, G., … (2025). Exploring Sn-based vacancy-ordered halide double perovskites Na2Sn(Cl/Br)6 for optoelectronic, thermoelectric, and solar-driven hydrogen reduction applications. Chemical Papers, 1–21.
Khan, Z., Manan, A., Khan, N. U., Khan, A. N., Khan, A., Joifullah, S., Al Yeamin, M., … (2025). DFT-driven pressure-induced modulation in K2TIYCl6: Unlocking pressure-responsive physical and photo-catalytic properties. Optical and Quantum Electronics, 57(7), 1–32.