Simil Thomas

Research Scientists

Research Scientist

Current

Location:

Building 5, Level 3, 3203-WS13

Social Profile:

Biography

Dr. Simil conducts research in computational condensed matter physics and chemistry, with an emphasis on the electronic structure of strongly correlated low-dimensional systems. His work integrates density functional theory (DFT) and tight-binding approaches to systematically study the electronic, optical, and magnetic properties of two-dimensional covalent organic frameworks (COFs). He has contributed to the implementation and application of advanced numerical techniques, including density matrix renormalization group (DMRG) and exact diagonalization methods. His research interests further extend to metal–semiconductor interfaces, DNA sequencing based on two-dimensional materials, and quantum transport phenomena investigated within the DFT framework.

Research Interests

My research focuses on the theoretical design and computational modeling of advanced functional materials for energy, electronic, and radiation detection applications. I am particularly interested in 2D materials, covalent organic frameworks, perovskites, battery materials, and X-ray scintillators, using computational methods such as density functional theory (DFT) and molecular dynamics (MD), including ab initio MD (AIMD). My work aims to understand structure–property relationships, interfacial phenomena, and defect-driven behavior to enable the rational design of next-generation materials for energy storage, optoelectronic devices, and high-performance radiation detection technologies.

Selected Publications

  • Alomar, S. A.; Thomas, S.; Wang, J.-X.; Maity, P.; Mu, Z.; Hassanov, B.; Healing, G.; Nadinov, I.; Alsayed, H.; Bakr, O. M.; et al. Nearly Unity Intersystem Crossing in Organometallic Emitters Enabling High-Performance X-Ray Scintillators. Adv. Funct. Mater. 2025.
  • Guo, D.; Thomas, S.; Shi, Z.; Lei, Y.; Zhao, Z.; Zhang, Y.; Canlas, C. G.; Ming, F.; El-Demellawi, J. K.; Hedhili, M. N.; et al. Non-solvating additives for high-voltage sodium metal batteries. Joule 2026
  • Guo, T.; Xu, X.; Chen, M.; Wang, Y.; Thomas, S.; Luo, L.; Zhu, D.; Hota, M. K.; Lei, Y.; Liu, H.; et al. High-Performance p-Type 1D Van der Waals Electronics Prepared Through Solution Processing. Advanced Materials 2025.

  • Zhu, Y.; Thomas, S.; Wang, T.; Guo, X.; Wang, Y.; Liu, C.; Sarathy, S. M.; Zhang, X.; Bakr, O. M.; Mohammed, O. F.; et al. Correlation of metal anode reversibility with solvation chemistry and interfacial electron transfer in aqueous electrolytes. Sci. Adv. 2025.
  • S. Thomas, H. Li , C. Zhong, M. Matsumoto, W. R. Dichtel, J.-L. Brédas Electronic structure of two-dimensional π-conjugated covalent organic frameworks, Chemistry of Materials 31 (9), 3051-3065
  • Xu, X.; Thomas, S.; Guo, T.; Luo, L.; Khan, Y.; Yuan, Y.; Elhagrasy, Y. A.; Lanza, M.; Anthopoulos, T. D.; Bakr, O. M.; et al. Wafer-Scale Transfer of MXene Films with Enhanced Device Performance via 2D Liquid Intercalation. Advanced Materials 2024.
  • Shi, Z.; Thomas, S.; Melinte, G.; Guo, D.; El-Demellawi, J. K.; Jaber, N.; Quevedo-Lopez, M. A.; Bakr, O. M.; Mohammed, O. F.; Alshareef, H. N. Failure Mechanism of High-Temperature Li-S Batteries in Localized High-Concentration Electrolytes. Angew Chem Int Ed Engl 2025.

Education

  • Ph.D., Solid State and Structural Chemistry Unit, Indian Institute of Science (IISc), Bangalore, India, 2012

Professional Profile

  • 2021- : Research Scientist, King Abdullah University of Science and Technology (KAUST)
  • 2017-2018: Postdoctoral fellow, Georgia Institute of Technology (Georgia Tech), USA
  • 2014-2016: King Abdullah University of Science and Technology (KAUST), Saudi Arabia

Awards

  • Materials Horizons Outstanding Article runner-up 2019

KAUST Affiliations

Research Interests Keywords

First-Principles Calculations Perovskite materials Covalent Organic Framework  Materials Interfaces and Defects