The Computational Materials Group in the Materials Research Department is working to create a unified modelling platform for designing novel semiconductor devices.
This pioneering approach provides an effective means of evaluating modern semiconductor devices by applying modelled material parameters to their optimized design.
The platform combines advanced models with cutting-edge materials to provide multi-parameter simulations developing integrated multi-physics simulation tools to evaluate strain, band structure, radiative recombination and heat distribution in semiconductor structures.
The group adheres to FAIR data principles and is working towards fully open-source platforms.
All the activities support IHP’s strategic development of photonic, quantum and energy-efficient technologies, acting as a key bridge between experimental research and predictive simulations. Additionally, the group has long-standing national and international collaborations and its work has clear implications for ecology, economics and engineering.
Research topics
- Strain-engineered Group IV materials: - FEM-based mechanical simulations of Ge, GeSn and SiGeSn microstructures for photonic and quantum applications.
- Photonic device simulation: Analysis of Raman, photoluminescence and band structures under thermal and mechanical loads.
- Quantum-compatible architectures: Modelling gate-induced deformation and energy levels in quantum wells using Schrödinger–Poisson and DFT-based tools.
- Multi-physics integration: Simultaneous simulation of electrical, electromagnetic and thermal effects in optoelectronic devices.
Tools & Infrastructure
- Coupled modeling framework based on commercial and self-explored software
- Self-developed tools for spatially resolved recombination and transport
- Close integration with experimental data (XRD, Raman, PL)
- Interfaces with circuit and device design activities at IHP
