Materials Science with First-Principles Calculations

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What determines the properties of materials? How can we optimize them for exciting applications such as photovoltaics and molecular electronics? What happens when we shrink solids to the nanoscale? These ideas and highly fruitful collaborations with experimental partners drive our research. Our aim is to provide answers and pose new questions for materials and solid-state systems that are useful for existing technologies or may help discover new ones. To this end we use theoretical and computational tools to describe these notoriously complex systems at the atomic scale. Our portfolio includes electronic-structure and molecular-dynamics techniques from the “first-principles arena”, with the ultimate goal to predict novel systems with minimal empirical input.


See recent work:

  1. Valence and Conduction Band Densities of States of Metal Halide Perovskites: a Combined Experimental – Theoretical Study: J. Phys. Chem. Lett. 7 , 2722 (2016)
  2. High Chloride Doping Levels Stabilize the Perovskite Phase of Cesium Lead Iodide: Nano Lett. 16, 3563 (2016)
  3. Hybrid Organic-Inorganic Perovskites on the Move: Acc. Chem. Res. 49, 573 (2016)
  4. Hybrid organic–inorganic perovskites: low-cost semiconductors with intriguing charge transport properties: Nature Reviews Materials 1, 15007 (2016)
  5. Dipole-induced Asymmetric Conduction in Tunneling Junctions Comprising Self-assembled Monolayers: RSC Adv. 6, 69479 (2016)
  6. Theory of Hydrogen Migration in Organic-Inorganic Halide Perovskites: Angew. Chem. In. Ed. 54, 12437 (2015)
  7. Tuning the electronic structure of graphene through collective electrostatic effects: Adv. Mater. Interf. 2, 1500323 (2015)

Theoretical and Methodological Development

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Some of the most interesting materials science problems often also generate equally intriguing questions for the theory itself: How can we theoretically describe complex processes in materials, such as light-absorption? How to predict physical observables with high accuracy at moderate computational cost? What are the current limits in this and can we go beyond them? Given the complexity inherent to materials and nanosystems, our framework of choice is density functional theory (DFT). Formally, DFT is an exact theory in which the complicated many-body wavefunction is replaced by the much simpler electron density, making modern quantum-mechanical calculations of materials possible. Our aim is to test currently available and develop new approximations in practical DFT approaches to describe, for example, electronic and optical effects. We also combine these with efficient schemes towards accurate numerical simulations of the dynamics in large-scale systems.


See recent work:

  1. Reliable Energy Level Alignment at Physisorbed Molecule-Metal Interfaces from Density Functional Theory: Nano. Lett. 15 , 2448 (2015)
  2. Outer-valence electron spectra of prototypical aromatic heterocycles from an optimally-tuned range-separated hybrid functional: J. Chem. Theory Comput. 10, 1934 (2014)
  3. Role of Dispersive Interactions in Determining Structural Properties of Organic–Inorganic Halide Perovskites: Insights from First-Principles Calculations. J. Phys. Chem. Lett. 5, 2728 (2014)
  4. Understanding the adsorption of CuPc and ZnPc on noble metal surfaces by combining quantum-mechanical modelling and photoelectron spectroscopy: Molecules 19, 2969 (2014)
  5. Understanding Structure and Bonding of Multilayered Metal–Organic Nanostructures: J. Phys. Chem. C 117, 3055 (2013)