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About Prof Theodoros Papadopoulos

Theodoros completed his undergraduate studies in physics at the University of Ioannina, Greece. He obtained his PhD in computational condensed matter physics from Lancaster University, UK, and, as a postdoctoral fellow, he conducted research in Universities and Institutes in USA, UK and Belgium. He joined the Faculty of Science and Engineering of the University of Chester in March 2015.


Theodoros is a fellow of the Higher Education Academy (HEA) and is mainly interested in modules related to solid state physics, molecular physics, electronic structure theory and computational physics. In the Faculty of Science and Engineering, he is programme leader of the BSc Physics programme and teaches, partly or in whole, the following modules:

  • SE5012 Quantum Mechanics and the Theory of Solids
  • SE5027 Statistical Thermodynamics
  • SE6053 Electronic Structure Modelling for Nanoscience


Theodoros conducted research as a postdoctoral fellow at the University of Bath, UK, Georgia Institute of Technology, USA, and the University of Liège, Belgium. He has collaborated with established academic and industrial partners in their respective fields, attended many international conferences and has published scientific articles in high impact journals such as ScienceAdvanced Functional Materials and Chemical Science.

His research spans on the area of computational condensed matter physics. In terms of applications his work is related to devices such as organic photovoltaics (OPVs) and organic light emitting diodes (OLEDs), which reside in the field of organic optoelectronics and molecular electronics. His research interests include:

  • Charge transfer at metal/organic and metal-oxide/organic interfaces.
  • Surface physics of metal oxides in the presence of defects and impurities.
  • Charge and exciton transport in pi-conjugated materials.
  • Electron transport in single-molecule junctions.
  • Real-time attosecond electron dynamics in nano-clusters and molecules.

The theoretical tools employed for Theodoros' research activities include Density Functional Theory (DFT), Time-Dependent Density Functional Theory (TD-DFT), Scattering theory and Green functions within the Landauer-Buttiker formalism, as well as kinetic Monte Carlo (KMC) modelling. For further information about his research, please have a look at the website of the Computational Condensed Matter and Nanoelectronics (CCMN) research group.


  • 2022-23: Principal Investigator, Electronic structure modelling of materials surfaces and interfaces relevant to novel optoelectronics device applications • Access to Tier-2 HPC Facilities • Engineering and Physical Sciences Research Council (EPSRC) • Cirrus Project No.: EC176 • 995,328 CPUh, equivalent to GBP 36,728
  • 2019-23: Principal Investigator: Organometalic halide perovskites: efficient energy level alignment and charge transfer modelling for lead-free perovskite solar cells • International Exchange - Cost Share (Japan and Taiwan) • Royal Society • Grant No.: IEC\R3\183088 • £11,380

  • 2021-22: Principal Investigator: Electronic structure modelling of materials interfaces relevant to organic and perovskite optoelectronics devices • Engineering and Physical Sciences Research Council (EPSRC) Access to Tier-2 HPC Facilities • Cirrus Project No.: EC176 • 995,328 CPUh, equivalent to £36,728

  • 2021-22: Principal Investigator: Undergraduate training in solar energy and device physics • Quality-related (QR) funding • Research and Innovation Office, University of Chester • £4,200

  • 2018-21: Principal Investigator: Nanoscale modelling of charge transport in semiconductor polymer chains towards optoelectronic device applications • University Research Studentship Allowance (URSA) • University of Bath and University of Chester • £73,348

  • 2018-19: Principal Investigator: Work-function modification of metal substrates via adsorption of polar organic molecules towards optoelectronics device applications • Engineering and Physical Sciences Research Council (EPSRC) Resource Allocation Panel, Open Access to Tier-2 HPC Facilities • Cirrus Project No.: EC056 • 995,328 CPU hours

  • 2015: Principal Investigator: Surface hydrogenation of metal oxides towards high-efficiency optoelectronic device applications (SYMEON) • Science and Technology Facilities Council (STFC) • Grant No.: HCBG125 • 500,000 CPU hours

Support from the following funding bodies is gratefully acknowledged


Published Work

Selected publications

For a full list of publications please visit Theodoros' profile on ORCID or Google Scholar.

  • S. M. Gali, G. D’Avino, P. Aurel, G. Han, Y. Yi, T. A. Papadopoulos, V. Coropceanu, J.-L. Brédas, G. Hadziioannou, C. Zannoni, and L. Muccioli, Energetic fluctuations in amorphous semiconducting polymers: Impact on charge-carrier mobilityJ. Chem. Phys. 147, 134904 (2017).
  • M.-K. Lin, Y. Nakayama, Y.-J. Zhuang, K.-J. Su, C.-Y. Wang, T.-W. Pi, S. Metz, T. A. Papadopoulos, T. -C. Chiang, H. Ishii, and S.-J. Tang, Control of the dipole layer of polar organic molecules adsorbed on metal surfaces via different charge-transfer channelsPhys. Rev. B 95, 085425 (2017).
  • E. Polydorou, A. Zeniou, D. Tsikritzis, A. Soultati, I. Sakellis, S. Gardelis, T. A. Papadopoulos, J. Briscoe, L. C. Palilis, S. Kennou, E. Gogolides, P. Argitis, D. Davazoglou, and M. Vasilopoulou, Surface passivation effect by fluorine plasma treatment on ZnO for efficiency and lifetime improvement of inverted polymer solar cellsJ. Mater. Chem. A 4, 11844 (2016).
  • M. Oliveira, B. Mignolet, T. Kus, T. A. Papadopoulos, F. Remacle, M. T. Verstraete, Computational benchmarking for ultrafast electron dynamics: wavefunction methods vs density functional theoryJ. Chem. Theory Comput. 11, 2221 (2015).
  • M. Vasilopoulou, D. G. Georgiadou, A. Soultati, N. Boukos, S. Gardelis, L. C. Palilis, M. Fakis, G. Skoulatakis, S. Kennou, M. Botzakaki, S. Georga, C. A. Krontiras, F. Auras, D. Fattakhova-Rohlfing, T. Bein, T. A. Papadopoulos, D. Davazoglou and P. Argitis, Atomic-Layer-Deposited Aluminum and Zirconium Oxides for Surface Passivation of TiO2 in High-Efficiency Organic PhotovoltaicsAdv. Energy Mater. 4, 1400214 (2014).
  • T. A. Papadopoulos, H. Li, E.-G. Kim, J. Liu, J. A. Cella, C. M. Heller, A. Shu, A. Kahn, A. Duggal and J.-L. Brédas, Impact of Functionalized Polystyrenes as Electron Injection Layer on Au and Al surfaces: A Combined Theoretical and Experimental StudyIsr. J. Chem. 54, 779 (2014).
  • T. A. Papadopoulos, J. Meyer, H. Li, Z. Guan, A. Kahn and J.-L. Brédas, Nature of the interfaces between stoichiometric and under-stoichiometric MoO3 and 4,4'-N,N'-dicarbazole-biphenyl: A combined theoretical and experimental studyAdv. Funct. Mater. 23, 6091 (2013).
  • R. Kodiyath, T. A. Papadopoulos, J. Wang, Z. A. Combs, H. Li, R. J. C. Brown, J. L. Brédas and V. V. Tsukruk, Silver-Decorated Cylindrical Nanopores: Combining the Third Dimension with Chemical Enhancement for Efficient Trace Chemical Detection with SERSJ. Phys. Chem. C, 116, 13917 (2012).
  • Y. Zhou, C. Fuentes-Hernandez, J. Shim, J. Meyer, A. J. Giordano, H. Li, P. Winget, T. A. Papadopoulos, H. Cheun, J. Kim, M. Fenoll, A. Dindar, W. Haske, E. Najafabadi, T. M. Khan, H. Sojoudi, S. Barlow, S. Graham, J. L. Brédas, S. R. Marder, A. Kahn and B. Kippelen, A universal method to produce low-work function electrodes for organic electronicsScience 336, 327 (2012).
  • T. A. Papadopoulos, L. Muccioli, S. Athanasopoulos, A. B. Walker, C. Zannoni, and D. Beljonne, Does supramolecular ordering influence exciton transport in conjugated systems? Insight from atomistic simulationsChem. Science 2, 1025 (2011).