PhD scholarship in Computational Design of Phosphosulfide Materials for Solar Cells

4 days ago

Copenhagen, Copenhagen, Denmark DTU - Technical University of Denmark Full time

This PhD scholarship is part of the Inverse Design of Optoelectronic Phosphosulfides (IDOL) project funded by the European Research Council. Our goal is to address a crucial scientific and technological challenge: How can we find the absolute best material for a desired application out of the enormous space of all possible materials, including the ones we haven't yet discovered (trillions at least)?

We will approach this question by working on a smaller-scale case study where we limit ourselves to one intriguing class of materials (phosphosulfides) and one important application (solar cells). Our team's task then becomes: among all possible phosphosulfides, which one will convert light most efficiently into electricity?

You will tackle this problem from a computational angle. You will have access to CPU- and GPU-based supercomputing resources, a global collaborative network of experts in various computational tasks, and local experimentalists who will be eager to synthesize your newly designed materials.

Responsibilities and qualifications
You will be responsible for computational work as part of a diverse team of materials scientists, chemists, physicists, and computer scientists working on either experiment of computation. You will be supervised by Associate Prof. Andrea Crovetto (DTU Nanolab) and Associate Prof. Mikkel Schmidt (DTU Compute).

Your background could be Materials Science, Physics (emphasis on solid state physics is a plus), Chemistry (emphasis on solid state chemistry is a plus), or related Engineering disciplines. You should be highly interested in applying computational and theoretical methods to solve materials science problems. You should also be motivated to learn new things and push the boundaries of science.

Your tasks:

  1. Perform atomistic simulations of phosphosulfide semiconductors, mainly by density functional theory. Simulations will include thermodynamic stability, interactions with light, intrinsic defects, bonding analysis, transport properties etc. VASP will be the main code for these calculations, but other codes can be used according to specific needs.
  2. Apply open-source artificial intelligence methods for different materials design tasks, such as generating new materials, predicting their properties, identifying complex trends, and helping us decide which experiment or which calculation it makes sense to do next.
  3. 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.
  4. Combine experimental and computational data to develop models for establishing composition-structure-property-performance relationships for phosphosulfides.
  5. Expand our current data infrastructure capabilities for batch analysis, visualization, and management of high-throughput computational data based on the open-source NOMAD database model ( )
  6. Supervise BSc. and MSc. students in smaller projects related to your PhD work.

We expect the following from you:

  1. Strong programming skills (Python is essential, Linux and Git version control are desirable)
  2. Some experience with either ab-initio materials modeling methods (e.g., density functional theory, force fields, molecular dynamics, etc.) or artificial intelligence applied to materials (e.g., classic machine learning, active learning, foundation models, generative models, etc.)
  3. Ability to work both individually and as part of a team
  4. Motivation to follow research tasks to completion and to summarize research outcomes in several scientific articles during your PhD

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.

Approval and Enrolment
The scholarship for the PhD degree is subject to academic approval, and the candidate will be enrolled in one of the general degree programmes at DTU. For information about our enrolment requirements and the general planning of the PhD study programme, please see DTU's rules for the PhD education .

Assessment
The assessment of the applicants will be made by Associate Prof. Andrea Crovetto and Associate Prof. Mikkel Schmidt (DTU Compute).

We offer
DTU is a leading technical university globally recognized for the excellence of its research, education, innovation and scientific advice. We offer a rewarding and challenging job in an international environment. We strive for academic excellence in an environment characterized by collegial respect and academic freedom tempered by responsibility.

Salary and appointment terms
The appointment will be based on the collective agreement with the Danish Confederation of Professional Associations. The allowance will be agreed upon with the relevant union.

The period of employment is 3 years. The tentative start date is 1 September 2025 (earlier or later dates may be possible upon mutual agreement). The position is a full-time position.

Application procedure
Your complete online application must be submitted no later than 11 April 2025 (23:59 Danish time) . Applications must be submitted as one PDF file containing all materials to be given consideration. To apply, please open the link "Apply now", fill out the online application form, and attach all your materials in English in one PDF file . The file must include:

  1. A letter motivating the application (cover letter). Please name one (or more) phosphosulfide material you think is worth investigating for this project, and state why.
  2. Curriculum vitae
  3. Grade transcripts and BSc/MSc diploma (in English) including official description of grading scale

You may apply prior to obtaining your master's degree but cannot begin before having received it.

Applications received after the deadline will not be considered.

All interested candidates irrespective of age, gender, disability, race, religion or ethnic background are encouraged to apply. As DTU works with research in critical technology, which is subject to special rules for security and export control, open-source background checks may be conducted on qualified candidates for the position.

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