Faculty Profile

Prof. Dr. Shanawer Niaz
Professor
PhD (University of Patras, Greece), Postdoc (Bilkent University, Turkey)

Dr. Shanawer Niaz is a Professor of Physics at Khwaja Fareed University of Engineering and Information Technology, with extensive academic and international research experience in computational condensed matter physics and materials science. He previously served as Assistant Professor at Thal University Bhakkar, where he also held several key administrative roles, including Director of the Quality Enhancement Cell (QEC), Incharge of the Department of Physics, and Convener/Chair of multiple university committees. His international academic exposure includes positions as a Leading Researcher at Immanuel Kant Baltic Federal University and a Postdoctoral Fellow at Bilkent University, along with earlier academic engagements in Pakistan and Greece.

Dr. Shanawer Niaz has a strong teaching portfolio, having delivered a wide range of undergraduate and graduate courses such as Quantum Mechanics, Computational Physics, Solid-State Physics, and Electronics, along with specialized international courses in computational condensed matter physics and nanotechnology. He has authored around 65+ international research publications and delivered approximately 30 invited talks at conferences, workshops, and seminars. His research contributions are supported by multiple competitive grants, including projects funded by the Higher Education Commission of Pakistan, The Scientific and Technological Research Council of Turkey, Russian Science Foundation, and the British Council, where he has served as Principal Investigator and international collaborator.

In addition to his academic and research achievements, Dr. Shanawer Niaz has played a pivotal role in institutional development and research capacity building. He established the Quantum Materials Research Laboratory (QMR-Lab) in 2024 and has been actively involved in fostering international collaborations, including facilitating a Memorandum of Understanding with University of Duisburg-Essen. He has supervised/co-supervised around 20 MS and PhD students and contributed to laboratory development, including modernization and installation of advanced computational facilities. His work reflects a sustained commitment to advancing research, education, and academic leadership in physics at both national and international levels.

  • Safdar, I., Niaz, S., & Rasul, B. (2026). The role of imidazole ligands in stabilizing copper clusters: A study within helium nanodroplets. Canadian Journal of Chemistry, xxx, 1–10.
  • Shah, S. Z. A., Niaz, S., Alghamdi, M. M., El-Zahhar, A. A., & Parveen, A. (2026). Bismuth doping enhances the stability, safety and efficiency of the double perovskite Cs2AgScBr6: A first-principles journey toward high performance. International Journal of Modern Physics B, xxx, 2650042.
  • Khan, M. A., Noor, N. A., Saeed, Y., Niaz, S., Mumtaz, S., & Elhindi, K. M. (2025). Revealing the mechanical, half-metallic ferromagnetism and thermoelectric properties of Ba2ATcO6 (A = Y, Lu, Sc) oxides: Perspectives for spintronic applications. Materials Science in Semiconductor Processing, 200, 110002.
  • Ashraf, A., Siddiqui, W. A., Ashfaq, M., Niaz, S., Raza, M. A., Muhammad, G., Tahir, M. N., Islam, M. S., Nashre-ul-Islam, S. M., Ilyas, M. I., & Dahlous, K. A. (2025). Integrative experimental and DFT study of sulfonyl hybrid benzimidazole-based zwitterions: Crystallography, HSA, and electronic properties. ChemistrySelect, 10, e01994.
  • Noor, N. A., Boota, M., Maqsood, S., Khan, M. A., Niaz, S., Mumtaz, S., & Elansary, H. O. (2025). DFT calculations of structural, opto-electronic, and transport properties of HgLu2(S/Se)4 spinel compounds. Journal of Inorganic and Organometallic Polymers and Materials, 35, 9418.
  • Mustafa, M. A., Niaz, S., Ahmad, A., Shah, S. Z. A., & Sifuna, J. (2025). Strain-dependent structural, electronic and magnetic properties of ordered double transition Cr2TiC2F2 MXene through first principles study. Solid State Communications, 403, 115999.
  • Shah, S. Z. A., Niaz, S., Saeedi, A. M., Althomali, R. H., Alghamdi, M. M., El–Zahhar, A. A., & Asif, S. U. (2025). Designing Ni substituted double perovskite oxides Ba2Zn1-xNixWO6 (x = 0.00, 0.25, 0.50, 0.75, and 1.00) to explore the enhanced optoelectronic and thermoelectric performance using DFT. Inorganic Chemistry Communications, 174, 114119.
  • Yasir, M. A., Noor, N. A., Khan, M. A., Niaz, S., Mumtaz, S., Moussa, I. M., & Ullah, H. (2025). Spin-polarized analysis of ferromagnetism, optoelectronic and transport characteristics of HgGd2(S/Se)4 spinels: DFT-calculations. Materials Today Communications, 43, 111636.
  • Noor, N. A., Khan, M. A., Niaz, S., Mumtaz, S., Nazir, S., & Elhindi, K. M. (2025). Systematic study of spin dependent electronic, mechanical, optoelectronic and thermoelectric properties of halide double perovskites K2CuCrZ6 (Z = Cl, Br): DFT-calculations. Journal of Physics and Chemistry of Solids, 198, 112474.
  • Atta, S., Niaz, S., Goulart, M., & Rasul, B. (2024). Geometric structures and adsorption energies of mixed methanol and C60 cationic clusters produced within helium nanodroplets. Physica Scripta, 99, 115404.
  • Niaz, S., Shah, S. Z. A., Khan, M. A., Parveen, A., Hussain, S., Liaqat, A., & Nassani, A. A. (2024). Revealing the structural, electronic, optical, and thermoelectric aspects of the gold-based double perovskites X2Au+Au3+Br6 (X = Cs, Rb) using a first-principles approach. Energy Technology, 12, 2400964.
  • Sobolev, K. V., Omelyanchik, A. S., Niaz, S., Shah, S. Z. A., Murzin, D. V., & Rodionova, V. V. (2024). Adsorptive properties of Ti3C2Tx MXenes with optimal surface functionalization by (‒O, ‒F) groups. Nanobiotechnology Reports, 18, S76–S83.
  • Fatima, M., Siddiqui, W. A., Choudhary, M. I., Ashraf, A., Niaz, S., Raza, M. A., Alam, S. M., Ashfaq, M., Tahir, M. N., & Dahlous, K. A. (2024). Synthesis of dimeric 1,2-benzothiazine 1,1-dioxide scaffolds: Molecular structures, Hirshfeld surface analysis, DFT and enzyme inhibition studies. RSC Advances, 14, 16935–16941.
  • Zainab, S., Ashraf, A., Siddiqui, W. A., Raza, M. A., Niaz, S.., Arshad, J. Z., Arshad, M. N., Aman, F., Sandhu, Z. A., & Asiri, A. M. (2024). Piroxicam analogue metal complexes: Synthesis, crystal structures, molecular modeling and biological studies. Applied Organometallic Chemistry, 2024, e7481.
  • Ahmed, F., Shah, S. Z. A., Hassan, N. U., Niaz, S.., Tirth, V., Hussien, M., & Parveen, A. (2024). Band gap engineering of vacancy-ordered halide perovskite Cs2SnCl6 from substitutional doping of Pt (Cs2Sn(1-x)PtxCl6 where x = 0, 0.25, 0.50, 0.75 and 1.00) and its effects on thermoelectric properties using the first-principles approach. Inorganic Chemistry Communications, 164, 112461.
  • Rasul, B., Huma, Z., & Niaz, S.. (2024). Cluster size distributions, electronic characteristics and geometric structures of mixed cationic clusters of cesium and sulfur hexafluoride doped in helium. Molecular Physics, 123, e2347520.
  • Shah, S. Z. A., Hussain, D., Abbas, Z., Niaz, S.., Parveen, A., Sifuna, J., Muhammad, S., & Chaudhry, A. R. (2024). Unveiling the DFT perspectives on structural, elastic, optoelectronic, and thermoelectric properties of zirconate perovskites XZrO3 (X = Ca, Sr, Br). Inorganic Chemistry Communications, 163, 112304.
  • Ali, U. S., Siddiqui, W. A., Ashraf, A., Raza, M. A., Batoo, K. M., Imran, M., Shirsath, S. E., Ashfaq, M., Tahir, M. N., & Niaz, S. (2024). Structure elucidation (single X-ray crystal diffraction studies, Hirshfeld surface analysis, DFT) and antibacterial studies of 1,2-benzothiazine metal complexes. Journal of Molecular Structure, 1306, 137824.
  • Shah, S. Z. A., Niaz, S.., Ahmed, F., Abbas, Z., Parveen, A., & Ramay, S. M. (2024). Tuning the optoelectronic and thermoelectric properties of vacancy-ordered halide perovskites Cs2Ge(1-x)PtxCl6 (x = 0, 0.25, 0.50, 0.75 and 1.00) via substitutional doping of Pt using first-principles approach. Materials Chemistry and Physics, 315, 128947.
  • Ahmed, A., Adeel, M., Niaz, S.., Raouf, A., Aiman, U., Bin Shaffiq, M. A., Ramay, S. M., & Mushtaq, I. (2024). Experimental and DFT investigation of 6-arylated-pyridin-3-yl methanol derivatives. ChemistrySelect, 9, e202302917.
  • Shehnaz, Siddiqui, W. A., Raza, M. A., Ashraf, A., Ashfaq, M., Tahir, M. N., & Niaz, S. (2024). Structure elucidation (single X-ray crystal diffraction studies, Hirshfeld surface analysis, DFT) and antibacterial studies of sulfonamide functionalized Schiff base copper (II) and zinc (II) complexes. Journal of Molecular Structure, 1295, 136603.
  • Shah, S. Z. A., Niaz, S.., Nasir, T., Sifuna, J., & Ramay, S. M. (2023). A DFT computational design and exploration of direct band gap silver-thallium double perovskites. Materials Science and Engineering: B, 298, 116846.
  • Niaz, S., Khan, A., Noor, N. A., Mahmood, A., Alanazi, Y. M., & Mumtaz, S. (2023). Analysis of structural stability and half-metallic ferromagnetism of Cs2VX6 (X = Cl, Br) double-perovskites for spintronic applications: Ab-initio simulations. ECS Journal of Solid State Science and Technology, 12, 093004.
  • Niaz, S.., Khan, M. A., Noor, N. A., Mahmood, A., Sajjad, M., & Shahzad, M. K. (2023). Ab-initio evaluation of Mn doped Cs2GeCl/Br6 halides for spintronics and energy harvesting applications. Materials Today Communications, 37, 106959.
  • Khan, M. A., Niaz, S.., Noor, N. A., Mumtaz, S., & Mahmood, A. (2023). Ab-initio simulations of Rb2CuMCl6 (M = Sb, Bi) for photovoltaics and thermoelectric device applications. Physica Scripta, 98, 085945.
  • Noor, N. A., Tahir, M., Majeed, M. A., Khan, M. A., Niaz, S.., Iqbal, M. W., Abbas, T., & Dahshan, A. (2023). Theoretical study of rare earth in the spinels chalcogenide MgCe2Z4 (Z = S, Se) for spintronic and thermo-electric applications. Materials Science in Semiconductor Processing, 163, 107563.
  • Shehnaz, Siddiqui, W. A., Ashraf, A., Ashfaq, M., Tahir, M. N., & Niaz, S.. (2023). Sulfonamide derived Schiff base Mn (II), Co (II), and Ni (II) complexes: Crystal structures, density functional theory and Hirshfeld surface analysis. Applied Organometallic Chemistry, 37, e7077.
  • Shah, S. Z. A., Niaz, S.., Nasir, T., & Sifuna, J. (2023). First principles insight into band gap tuning in bismuth based double perovskites X2NaBiCl6 (X = Cs, Rb, K) for enhanced optoelectronic and thermoelectric properties. Results in Chemistry, 5, 100828.
  • Niaz, S.., Khan, M. A., Noor, N. A., Ullah, H., & Neffati, R. (2023). Bandgap tuning and thermoelectric characteristics of Sc-based double halide perovskites K2ScAgZ6 (Z = Cl, Br, I) for solar cells applications. Journal of Physics and Chemistry of Solids, 174, 111115.
  • Bilal, M., Noor, N. A., Iqbal, M. W., Khan, M. A., Niaz, S., Sohail, A., Alanazi, Y. M., Aftab, S., & Neffati, R. (2022). New magnesium based half-metallic ferromagnetic chalcogenide MgFe2Z4 (Z = S, Se) spinels: A promising materials for spintronic applications. Physica Scripta, 97(12), 125815.
  • Noor, N. A., Majeed, M. A., Khan, M. A., Niaz, S., Iqbal, M. W., Abbas, T., & Dahshan, A. (2022). Analysis of Mg-based spinels MgGd2X4 (X = S, Se) for spintronic and thermoelectric device applications: Ab-initio calculations. Materials Science in Semiconductor Processing, 149, 106861.
  • Ghaffar, A., Khan, M. A., Niaz, S.., Farooq, K., Ashfaq, J. M., & Ramay, S. M. (2022). Controllable fast light in quantum dot molecules assisted hybrid optomechanical system. International Journal of Quantum Chemistry, 122(17), e26955.
  • Asghar, M., Zanib, M., Khan, M. A., Niaz, S.., Noor, N. A., & Dahshan, A. (2022). Tuning of the direct bandgap of Rb2ScAgX6 (X = Cl, Br, I) double perovskites through halide ion replacement for solar cell applications. Materials Science in Semiconductor Processing, 148, 106819.
  • Shah, S. Z. A., Niaz, S., Nasir, T., & Ramay, S. M. (2022). Exploring the structural, phononic, electronic, magnetic, optical, and thermoelectric properties of Pb-free vanadium-based double perovskites using the first-principles approach for optoelectronic and thermoelectric applications. Solar Energy, 240, 27–37.
  • Niaz, S.., Gülseren, O., Hussain, S., Anwar-ul-Haq, M., Badar, M. A., & Khan, M. A. (2022). Theoretical study of germanium nanoclusters: Significance of surface passivation. The European Physical Journal Plus, 137(3), 1–13.
  • Biag, M., Ghaffar, A., Khan, M. A., Farooq, K., & Niaz, S.. (2021). Slow light effect in hybrid optomechanical system. International Journal of Quantum Chemistry, 122(1), 1–9.
  • Khan, M. A., Alburaih, H. A., Niaz, S.., Noor, N. A., Dahshan, A., & Yakout, H. A. (2021). Structural, opto-electronic, and transport properties of HgSc2S4 and HgSc2Se4 spinel compounds based on density functional theory. Physica Scripta, 96(12), 125715.
  • Dineshkumar, J., Subashchandrabose, S., Niaz, S.., & Parthiban, P. (2021). Electronic transitions, inter- and intra-bond interactions of an azabicycle single crystal using DFT. Asian Journal of Chemistry, 33(10), 2365–2372.
  • Anwar-ul-Haq, M., Khan, R. A., & Niaz, S.. (2021). On the expansion dynamics of plasma plume produced by laser ablation of LiYF4 crystal in a helium atmosphere. Laser Physics, 31(9), 096102.
  • Shah, S. Z. A., & Niaz, S.. (2021). Lead-free indium-silver based double perovskites for thermoelectric applications: Structural, electronic and thermoelectric properties using first-principles approach. Materials Today Communications, 28, 102609.
  • Zdetsis, A. D., & Niaz, S. (2021). From zero to infinity: Customized atomistic calculations for crystalline solids—Applications to graphene and diamond. Advanced Materials Letters, 12, 1.
  • Akram, M., Niaz, S.., Adeel, M., Tahir, M. N., Ullah, I., Ullah, M. A., Subashchandrabose, S., & Uddin, G. (2020). Spectroscopic, structural, electronic and bioactive characteristics of 3,5-bis(2,5-dimethylphenyl)pyridine (1): An experimental and theoretical investigation. Journal of Molecular Structure, 1203, 127448.
  • Ullah, I., Baloch, M. K., Niaz, S.., Ullah, I., & Sultan, A. (2019). Solubilizing potential of ionic, zwitterionic and nonionic surfactants towards water insoluble drug flurbiprofen. Journal of Solution Chemistry, 48(11–12), 1603–1616.
  • Ashraf, H., Shah, S. Z. A., Qazi, H. I. A., Khan, M. A., Hussain, S., Badar, M. A., Niaz, S., & Shafiq, M. (2019). Electrical features of radio-frequency atmospheric pressure helium discharge with and without dielectric electrodes. Plasma Science and Technology, 21(2), 025403.
  • Niaz, S., Gülseren, O., & Khan, M. A. (2018). Mixed ab initio and semiempirical study of hydrogen-terminated finite germanium nanowires. The European Physical Journal Plus, 133(11), 448.
  • Niaz, S.., Abbasian, H., Badar, M. A., Anwar-ul-Haq, M., & Karayel, A. (2017). Theoretical study of hydrogen adsorption in Ti-decorated capped carbon nanotube. Molecular Physics, 115(20), 2515–2520.
  • Badar, M. A., Hussain, S., Niaz, S.., & Rehman, S. U. (2017). X-ray diffraction study of aquamarine from Shigar deposits, Skardu Valley, Northwest Pakistan. International Journal of Economic and Environmental Geology, 8(4), 1–7.
  • Badar, M. A., Hussain, S., Niaz, S.., & Rehman, S. (2017). X-ray diffraction study of emerald from Mingora and Charbagh deposits, Swat valley, Northwest Pakistan. Journal of Himalayan Earth Sciences, 50(1A), 13–24.
  • Niaz, S.., Zdetsis, A. D., Koukaras, E. N., Gülseren, O., & Sadiq, I. (2016). Systematic spatial and stoichiometric screening towards understanding the surface of ultrasmall oxygenated silicon nanocrystal. Applied Surface Science, 387, 771–778.
  • Niaz, S.., & Zdetsis, A. D. (2016). Comprehensive ab initio study of electronic, optical and cohesive properties of silicon quantum dots of various morphologies and sizes up to infinity. The Journal of Physical Chemistry C, 120, 11288–11298.
  • Hussain, S., Qazi, H. I. A., Niaz, S.., & Badar, M. A. (2016). Parametric study of radiofrequency helium discharge under atmospheric pressure. Pramana - Journal of Physics, 87, 86.
  • Niaz, S.., Zdetsis, A. D., Badar, M. A., Hussain, S., Sadiq, I., & Khan, M. A. (2016). Optical properties of pure and mixed germanium and silicon quantum dots. Journal of The Chemical Society of Pakistan, 38(2), 207–213.
  • Badar, M. A., Hussain, S., Niaz, S.., & Rehman, S. U. (2016). Anomalous optical variations in the grossular garnet from the Eden Mills, Belvidere Mountain, Vermont, USA. Arabian Journal of Geosciences, 9, 545.
  • Sadiq, I., Naseem, S., Ashiq, M. N., Khan, M. A., Niaz, S.., & Rana, M. U. (2016). Tunable microwave absorbing nano-material for X-band applications. Journal of Magnetism and Magnetic Materials, 401, 63–70.
  • Katsougrakis, N. P., Zdetsis, S. A., Sakellaropoulos, G. C., Nikiforidis, G., Koukaras, E. N., Niaz, S.., & Zdetsis, A. D. (2016). Metal-organic-frameworks as potential nanocarriers of anticancer drugs: Designing a bottom-up computational approach. International Journal of Biology and Biomedical Engineering, 10, 229–234.
  • Katsougrakis, N. P., Sakellaropoulos, G. C., Nikiforidis, G., Niaz, S.., & Zdetsis, A. D. (2016). Ab initio study and design of silicon and silicon-based nanoparticles for controlled drug delivery. International Journal of Biology and Biomedical Engineering, 10, 234–240.
  • Niaz, S.., Slimani, S., Badar, M. A., Subhan, G., & Khan, M. A. (2015). Theoretical study of hydrogen- and halide-terminated germanium nanowires. Sensors & Transducers, 189, 162–168.
  • Badar, M. A., Hussain, S., Niaz, S.., & Makhdoom, A.-U.-R. (2015). Optical anomaly in near-end-member grossular garnet from the Jeffrey mine, Asbestos, Quebec, Canada. International Journal of Economic and Environmental Geology, 6(1), 1–7.
  • Sadiq, I., Naseem, S., Ashiq, M. N., Iqbal, M. A., Ali, I., Khan, M. A., Niaz, S.., & Rana, M. U. (2015). Structural and dielectric properties of doped ferrite nanomaterials suitable for microwave and biomedical applications. Progress in Natural Science: Materials International, 25(5), 419–426.
  • Slimani, S., Niaz, S.., & Djellouli, B. (2015). Modeling and simulation of monolithic AlGaAs/InGaAs tandem solar cell. Sensors & Transducers, 189, 167–173.
  • Sadiq, I., Naseem, S., Ashiq, M. N., Iqbal, M. A., Ali, I., Khan, M. A., Niaz, S.., & Rana, M. U. (2015). Spin canting effect and microwave absorption properties of Sm-Mn substituted nanosized material. Journal of Magnetism and Magnetic Materials, 395, 159–165.
  • Khan, M. A., Farooq, K., Hou, S. C., Niaz, S.., & Yi, X. X. (2014). Reflectivity and transmissivity of a cavity coupled to a nanoparticle. International Journal of Quantum Information, 12, 1450025.
  • Niaz, S.., Koukaras, E. N., Katsougrakis, N. P., Kourelis, T. G., Kougias, D. K., & Zdetsis, A. D. (2013). Size dependence of the optical gap of “small” silicon quantum dots: Ab initio and empirical correlation schemes. Microelectronic Engineering, 112, 231–234.
  • Zdetsis, A. D., Niaz, S.., & Koukaras, E. N. (2013). Theoretical study of oxygen contaminated silicon quantum dots: A case study for Si29H29-xO29-y. Microelectronic Engineering, 112, 227–230.
  • Badar, M. A., Niaz, S.., Hussain, S., & Akizuki, M. (2013). Lamellar texture and optical anomaly in andradite from the Kamaishi mine, Japan. European Journal of Mineralogy, 25, 53–60.
  • Koukaras, E. N., Niaz, S.., Zdetsis, D. A., & Zdetsis, A. D. (2012). Theoretical study of the elasticity of ultra-thin finite silicon nanowires. I. Semiempirical model considerations. Microelectronic Engineering, 90, 88–91.

  • Theoretical and computational investigation of condensed matter systems using first-principles methods (DFT), focusing on electronic, optical, mechanical, magnetic, transport, and structural properties.
  • Design and analysis of semiconductor, core–shell, and functional nanomaterials across 0D, 1D, 2D, and 3D systems for advanced technological applications.
  • Computational modeling of organic/inorganic materials, metal–organic frameworks (MOFs), and hybrid systems for energy, environmental, and nano-electronic applications.
  • Exploration of nanostructured materials and nanocarriers for targeted drug delivery and biomedical applications.

  • Postdoctoral Fellowship awarded by The Scientific and Technological Research Council of Turkey (2015).
  • Full PhD Scholarship awarded by State Scholarships Foundation (IKY) (2010).
  • Gold Medal – Best Player of the Year, Bahauddin Zakariya University (2004–05).

  • Lifetime Member, Pakistan Nuclear Society.
  • Member, Nanomaterials Theoretical Design (ΝΑΝΟΤΗΕΟ) Network, Greece.