Bachelor Thesis in Physics / Chemistry: Ab-intio simulation of CsBiSCl2

20.10.2025, Diplomarbeiten, Bachelor- und Masterarbeiten

Bachelor Thesis, Ab-initio, DFT, materials science

We are offering a Bachelor’s Theses in physics, chemistry or related fields at the Chair of Data Analytics and Statistics of TUM School of Computation, Information and Technology. The goal is to generate high-quality material simulations of CsBiSCl2, a promising new candidate material for the use in lead-free solar cells. The main task is to calculate the material in its perovskite-like configuration and optionally to introduce also defects. Optionally, one can try to work with cluster expansion, a established machine learning model to predict materials properties in high-conformational spaces. The data produced that way, will help the group understand this material better with machine learning techniques.

This Bachelor project will offer the opportunity to gain experience in simulating solids with ab-initio (density functional theory) methods, where we will rely on the open-source code quantum espresso, available at LRZ. Since the actual group is located in Heilbronn, your work should be predominately remote. Most of your tasks should be programming, calculating and learning the simulation routines, so this is easily manageable at a different location.

Requirements:

• Study (Bachelor) in physics, chemistry or related fields (chemical engineering, materials science...)

• Good understanding of solid state physics and ideally quantum mechanics

• Working on Linux environments (bash)

• highly independent and accurate work style

Timing:
Start: from now on
Length of the work: 4 months

Contact information:
If you are interested, please contact Dr. rer. nat. Benedikt Hoock (physicist. Please include your current transcript of records and a CV to your request.

benedikt.hoock@tum.de

Kontakt: benedikt.hoock@tum.de