Fully-funded, 3-year PhD scholarship in computational materials science available at DTU Nanolab, Technical University of Denmark.

Application deadline 20 May 2022. Please follow this link to apply:

https://www.nanolab.dtu.dk/english/about-dtu-nanolab/people/jobs/job?id=47ef8759-87f0-4ef0-9ac3-edfef01be843

This PhD position is part of the Inorganic Phosphosulfides for Optoelectronics (IDOL) project funded by the European Research Council. The project's task is to try and answer the following question: Among all possible phosphosulfides, which one will convert light most efficiently into electricity?

You will be responsible for computational work towards this goal, as part of a diverse team of materials scientists, chemists, and physicists working on either experiment of computation. You will be supervised by an experimental and a computational scientist: Assistant Professor Andrea Crovetto (DTU Nanolab) and Associate Professor Ivano Castelli (DTU Energy).

Your background could be Materials Science, Physics (emphasis on solid state physics is a plus), Chemistry (emphasis on inorganic/solid state chemistry is a plus), or related Engineering disciplines. You should have an interest in programming (Python experience is a plus). Hands-on experience with data science and/or computational methods for materials modelling (e.g., density functional theory, molecular dynamics, quantum chemical methods) is an advantage, but not a requirement. Most importantly, you should be motivated to learn new things, push the boundaries of science, and be able to work both individually and as part of a team.

You must have a two-year master's degree (120 ECTS points) or a similar degree with an academic level equivalent to a two-year master's degree.

Your tasks:

Perform atomistic simulations of phosphosulfide semiconductors, mainly by density functional theory. Simulations will include thermodynamic stability, band structure, interactions with light, intrinsic defects, bonding analysis, etc. We anticipate using VASP as the main code for these calculations, but other codes can be used according to the specific needs.

Develop a two-way collaboration with an experimental PhD student, who will supply you with experimentally measured properties to assist your work, and who will rely on your computational predictions to decide which new phosphosulfides to synthesize.

Take advantage of our unique mix of experimental and computational data to develop models for establishing composition-structure-property-performance relationships for phosphosulfides. You will consider both classical models and machine learning models.

Apply on-the-fly artificial intelligence methods (active learning) to help us decide which experiment or which calculation it makes sense to do next.

Acquire leadership experience by supervising BSc and MSc students in smaller projects related to your PhD work.

Further information
Please contact Assistant Professor Andrea Crovetto with questions. Email: [email protected], phone +45 8191 5317.

Timeline
Your complete online application must be submitted no later than 20 May 2022 (Danish time).

The intended starting date is September 1, 2022 but can be adjusted within a range of a few months upon mutual agreement.

Please follow this link to apply:

https://www.nanolab.dtu.dk/english/about-dtu-nanolab/people/jobs/job?id=47ef8759-87f0-4ef0-9ac3-edfef01be843