Prof. Mohammad Hossein Sahafi | Materials Science | Distinguished Scientist Award

Prof. Mohammad Hossein Sahafi | Materials Science | Distinguished Scientist Award

Advanced Computing Center | Iran

Dr. Mohammad Hossein Sahafi is an accomplished researcher in Computational Materials Science, specializing in first-principles and ab initio studies focused on the electronic, structural, elastic, mechanical, thermoelectric, and thermophysical properties of materials. His research interests encompass Density Functional Theory (DFT), Density Functional Perturbation Theory (DFPT), advanced ceramics, materials chemistry, condensed-matter physics, low-dimensional systems, 2D materials, and hydrogen/energy storage. He possesses strong expertise in computational quantum codes such as QUANTUM ESPRESSO, Materials Studio, DMol³, CASTEP, DFTB+, Gibbs2, BoltzTrap2, Phonopy, Phono3py, Thermo_Pw, and visualization tools like Vesta, Avogadro, and Crystal Maker. Dr. Sahafi has actively participated in professional workshops on advanced material simulations and scientific writing. His exceptional academic and research performance has been recognized through multiple best paper awards, distinguished research honors, and special recognitions in various national and international scientific conferences and festivals.

Profile: Scopus | Orcid | Google Scholar 

Featured Publications

Bashir, A. I., Siddique, M., Sahafi, M. H., & Rafiq, Q. (2025). First-principles-computational quantum insights into the interplay between magnetism and superconductivity in heavy fermions PrGaxAs1−x. Journal of Magnetism and Magnetic Materials, 173574.

Bashir, A. I., Gillani, S. M., Azam, S., Sahafi, M. H., & Rahman, A. U. (2025). Quantum computational insights into electronic and optical properties of LnOIs for fundamental and technological applications. Optics & Laser Technology, 181, 111940.

Bashir, A. I., Sahafi, M. H., & Saeed, S. (2025). First-principles quantum insights into phonon dynamics and thermophysical potential of MgH₂ and MgH₂: Mo for enhanced thermoelectricity and hydrogen energy applications. Renewable Energy, 247, 123008.

Bashir, A. I., Sahafi, M. H., Irfan, M., Azam, S., & Muzaffar, E. (2025). Quantum computational insights into phonon dynamics, thermoelectric performance and interfacial thermal management of 2D Cu₃Se₂ selenides. Surfaces and Interfaces, 106892.

Cholaki, E., Arghavani Nia, B., & Sahafi, M. H. (2024). Investigation of thermoelectric, dynamical, electron and optical properties of C₃N monolayer using first principles calculations. Iranian Journal of Applied Physics, 14(1), 7–24.

Dr. Zhao Liu | Nanotribology | Best Researcher Award

Dr. Zhao Liu | Nanotribology | Best Researcher Award

Lanzhou Institute of Chemical Physics, CAS | China

Author Profiles

Scopus

Early Academic Pursuits

he academic journey began with a Bachelor’s degree in Materials Science from Tongji University (2008–2012), laying a strong foundation in materials engineering and applied sciences. This was followed by a Master’s degree at the China Building Materials Academy (2013–2016), where deeper insights into advanced material structures and applications were gained. The scholarly trajectory culminated in a Ph.D. from the University of Basel, Switzerland (2016–2020), marking a significant phase of research training, innovation, and international collaboration

Professional Endeavors

After completing the doctoral studies, the professional career advanced through postdoctoral research positions at the University of Basel, Switzerland (2020–2021) and the Leibniz Institute for New Materials, Germany (2021–2022), focusing on experimental nanotribology and graphene systems. A transition into independent roles followed, serving as an Assistant Researcher at Nankai University (2023) and subsequently as an Associate Researcher at the Lanzhou Institute of Chemical Physics, Chinese Academy of Sciences (2024–present). These roles reflect a consistent dedication to advancing frontier research in materials science and nanotechnology.

Contributions and Research Focus

The core research contributions lie in nanotribology, graphene fabrication, moiré superstructures, friction, and super lubricity. Expertise spans UHV AFM operation (FFM & KPFM), graphene preparation via CVD, mechanical characterization, and glovebox operation. Through innovative experimentation, novel insights into frictional behavior at the atomic scale and tunable properties of graphene and heterostructures have been revealed.

Impact and Influence

The scholarly impact is evident in high-quality publications in leading journals such as Angewandte Chemie, Advanced Science, Materials Horizons, Nano Letters, Nanoscale, Nanomaterials, and Beilstein Journal of Nanotechnology. Contributions have provided fundamental understanding of electromechanical manipulation, friction switches, and heterostructure interactions, shaping new directions in nanotribology research.

Academic Cites and Recognition

Active participation in the global research community is demonstrated through invited and oral presentations at prestigious conferences including the World Tribology Congress, European Tribology Conference, and Asia International Conference on Tribology. These engagements highlight peer recognition and validate the influence of the research in the international scientific arena.

Legacy and Future Contributions

The research journey reflects a balance of theoretical insight, experimental innovation, and global collaboration. With a growing body of impactful publications and an expanding network of international recognition, the trajectory promises significant future contributions in graphene-based materials, nanoscale mechanics, and advanced lubrication technologies. The legacy being built emphasizes not only scientific discovery but also the mentorship of young scholars and collaboration across disciplines to drive innovation in nanotechnology.

Conclusion

In conclusion, the academic and professional journey is marked by rigorous training, cutting-edge research, and impactful publications that strengthen the field of nanotribology and graphene-based materials. With demonstrated excellence in research and a strong record of international collaboration, the contributions signify a lasting influence on both present and future developments in materials science.

Notable Publications

"Chemical Coordination Induced Fullerene Dimers on Hot Pt(111)"

  • Authors: Zhao LiuAntoine HinautThilo GlatzelUlrich AschauerErnst Meyer
  • Journal: Angewandte Chemie International Edition
  • Year: 2025