Simil Thomas

Research Scientists

Research Scientist

Location:

5 / 3203-WS13

Social Profile:

Research Interests

Theoretical and computational study of condensed matter physics and chemistry in particular electronic (optical, magnetic and transport) properties of strongly correlated low dimensional systems. Density functional theory (DFT) calculations, and tight-binding (TB) modeling to gain an understanding of the electronic, optical, and magnetic properties of 2D covalent organic frameworks (COFs). He employs strongly interacting models to study electronic properties of molecules, one and quasi-one dimensional conjugated polymers. Dr. Thomas involved in developing and implementing numerical methods including DMRG methods, and exact diagonalization methods. He is also interested in the study of metal-semiconductor interfaces, DNA sequencing using different two-dimensional materials, and quantum transport using DFT method.

Selected Publications

  • Thomas, S.; Li, H.; Brédas, J.-L., Emergence of an Antiferromagnetic Mott Insulating Phase in Hexagonal π-Conjugated Covalent Organic Frameworks. Adv. Mater. 2019, 31, 1900355 
  • Thomas, S.; Li, H.; Raghunath, D.; Austin, E.; Loannina, C.; Taylor, A.; Obadiah, R.; Garry, R.; William, D.; Claude, G.; Seth, M.; Veaceslav, C.; Brédas, J.-L., Design and Synthesis of Two-Dimensional Covalent Organic Frameworks with Four-Arm Cores: Prediction of Remarkable Ambipolar Charge-Transport Properties. Mater. Horiz. 2019, 6, 1868-1876 
  • Thomas, S.; Li, H.; Zhong, C.; Matsumoto, M.; Dichtel, W.; Brédas, J.-L., Electronic Structure of Two-Dimensional -Conjugated Covalent Organic Frameworks. Chem. Mater. 2019, 31, 3051-3065 
  • Thomas, S.; Ly, J.; Zhang, L.; Briseno, A. L.; Bredas, J.-L., Improving the Stability of Organic Semiconductors: Distortion Energy versus Aromaticity in Substituted Bistetracene. Chem. Mater. 2016, 28 (23), 8504-8512 
  • Balch, H. B.; Evans, A. M.; Dasari, R. R.; Li, H.; Li, R.; Thomas, S.; Wang, D.; Bisbey, R. P.; Slicker, K.; Castano, I.; Xun, S.; Jiang, L.; Zhu, C.; Gianneschi, N.; Ralph, D. C.; Brédas, J.-L.; Marder, S. R.; Dichtel, W. R.; Wang, F., Electronically Coupled 2D Polymer/MoS2 Heterostructures. J. Am. Chem. Soc., 2020, 142, 21131-21139

Education

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

Professional Profile

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

PSE - Physical and Engineering Division

Research Interests Keywords

Density functional Theory First-principles methods singlet-fission metal-organic interfaces