Our research mainly focuses on the development of density-functional-theory (DFT) based multi-scale approaches and their applications in solid-state materials for energy applications. We work on multiple energy applications, with a main focus on novel photovoltaics. We take every opportunity to confront our theories and simulations with the latest experimental data. Therefore all our projects have strong ties with experimental research via local, national and international collaborations, making it a very stimulating experience for everyone. 

Computational approaches

To support our applications, we develop and apply multi-scale tools for upscaling our simulations to larger size and longer time. To understand the interplay of the many material properties, we combine methods used in both computational physics and computational chemistry.

  • Electronic-structure methods at the atomic scale and nanoscale: DFT method with various levels of approximation.
  • Large-scale Molecular Dynamics simulations using classical and reactive force fields.
  • Multi-scale methods to go from materials properties to device performance.
  • Chemical-bonding analysis and tight-binding method to bridge solid-state physics with solid-state chemistry

Novel Photovoltaics

Perovskite solar cells have emerged as one of the most promising photovoltaic technologies because of their potentially higher efficiency and lower cost than Si ones. The one remaining challenge is the long-term stability of the materials and devices. Ion migration as well as chemical reactions with moisture, air and charge transport materials are key processes causing degradation. All the above processes are triggered and accelerated by the presence of defects in the perovskite lattice. On this line of research we focus on the following aspects.

  • The optoelectronic properties and the intrinsic stability of perovskite materials
  • The defect chemistry and physics in the perovskites and at the interfaces of perovskites with contact layers
  • The environmental stability, chemical and thermal stress of perovskite materials
  • Multi-scale simulations: from material properties to device performance

Other energy applications

We also apply our computational methods to study the solid-state physics of other energy materials in collaboration with experimental researchers at TU/e and DIFFER.

  • The thermodynamics and the kinetics of hydrogen in transition metals and alloys
  • The thermal transport properties of semiconductors for thermoelectrics
  • The semiconductor physics for solar fuels application