Research Associate
vor 2 Monaten
Within the Surface Science Laboratory at the Department of Materials and Earth Sciences of the Technische Universität Darmstadt a position as
**Research Associate / Postdoc (all genders)**:
is available from 1st of May, 2024 for two years (fixed term employment). The position is classified according to pay group 13 of the TU Darmstadt collective agreement (TV-TU Darmstadt).
The position is in the area of theoretical calculations on the electronic band structure of metal oxides for solar hydrogen production offered within the research project _“Artificial Photosynthesis” funded by the Federal Ministry of Education and Research (BMBF)_ and in cooperation with Prof. F. Hess from the Technical University of Berlin. The topic generally deals about the development of novel nanoporous metal oxide electrocatalysts and photoabsorbers for the production of green hydrogen based on solar water splitting with optimized photoelectrochemical tandem cells.
To transfer to a carbon-neutral future energy system, alternative technologies have to be developed. A promising strategy is the solar water splitting process allowing for direct conversion of sun light into hydrogen, which can be utilized as fuel without CO2-emission. For this process, novel materials have to be developed and synthesized to drive the water splitting reaction more efficiently, and thus, to lower the overall costs making it economically competitive. Therefore, the goal of the research project will be the tailored preparation of novel high-entropy electrocatalysts based on Density Functional Theory (DFT) calculations. For the DFT calculations, we need the help of an experienced scientist in the field of computational science to predict the thermodynamic stability and electronic band structure of (complex) metal oxides.
**Your tasks will be**:
- Performing a comprehensive literature review and tabulate the experimental and theoretical electronic structure properties of complex/high-entropy metal oxides.
- Independent execution of DFT-calculations on complex metal oxides with the aid of, e.g., the Vienna ab initio Simulation package (VASP) and generation of quasirandom distributions of cations within a specific crystallographic structure by, e.g., using the special quasirandom structure (SQS) method.
- Calculation of the density of states (DOS) in the metal oxide semiconductors and comparison with empirical data.
- Interpretation, plotting, and description of the obtained data for publication in high-impact journals.
- Development of software tools to assist with the computational tasks.
- Discussion and presentation of results with the research group at both TU Darmstadt and TU Berlin, and on (international) conferences.
**Your qualifications are**:
- A PhD degree in Chemistry, Physics, Chemical Engineering, Materials Science, Computer Science or related fields.
- Previous experience and knowledge in computational chemistry/physics and density functional theory codes, such as VASP, Quantum Espresso, and SQS etc.
- Ability to work independently and to communicate and present your results within a team in fluent English.
- Strong interest in optimizing the distribution of cations in crystal structures based on the above-mentioned methods even for complex, multiatomic systems. Programming skills in Python, Fortran, or similar (advantageous, but not mandatory).
We offer to join a dynamic and interactive team, working on timely research topics as well as a lot of creative freedom paired with a stimulating scientific environment. The working group consists of a committed, international team and offers the opportunity of mobile working at a family friendly University. We ensure support for your scientific career by offering specialized, university-intern programs (such as INGENIUM) and by providing manifold support programs, also allowing for connection with the industry.
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