Research Interests

• Ab-initio modeling of extended systems using modern DFT employing different functionals ranging from LDA, GGAs, meta-GGAs to hybrid density functionals as implemented in VASP

• Ab-initio modeling of the optical properties using the GW approximation in combination with solving the Bethe-Salpeter-Equation for a proper description of excitons (electron-hole pairs) as implemented in VASP

• Exciton generation and exciton dynamics in low-dimensional materials

• Band gap engineering of semiconductors by alloying in group-IV semiconductors (Sn/Ge, C/Ge)

• Tailoring the electronic and optical properties of semiconductors by low-dimensional structuring, e.g., transition metal dichalcogenides and Van der Waals heterostructures

• Investigating semiconductor materials used as photocatalysts for solar energy conversion, e.g., Ga/In chalcogenides

• Training neural networks using ab-initio forces calculated with DFT for PbTe/CdTe heterostructures

I am an Associate Professor of Computational Materials Physics. In my research I apply first‑principles electronic structure methods including density functional theory (DFT) and methods beyond (GW and Bethe-Salpeter equation) for material’s modelling to understand and predict the structure, stability, and functional properties of solids, surfaces, and low‑dimensional materials. My work clarifies how bonding, defects, strain, govern electronic, optical, and mechanical behavior in condensed matter. Using high‑performance computing, I explore materials relevant to energy conversion and storage, catalysis, and semiconductor technologies. Current interests include accurate treatments of excitations and van der Waals interactions, realistic modeling of interfaces and nanostructures in close connection to experiment.