PhD scholarship in Computational Design of Phosphosulfide Materials for Solar Cells - DTU Nanolab

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:

• 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.
• 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.
• 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.
• Combine experimental and computational data to develop models for establishing composition-structure-property-performance relationships for phosphosulfides. 
• 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 (https://nomad-lab.eu/nomad-lab/)
• Supervise BSc. and MSc. students in smaller projects related to your PhD work.

We expect the following from you:

• Strong programming skills (Python is essential, Linux and Git version control are desirable)
• 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.)
• Ability to work both individually and as part of a team
• 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.

You can read more about career paths at DTU here.

Further information 
Further information may be obtained from Associate Prof. Andrea Crovetto (DTU Nanolab), email: ancro@dtu.dk, phone +45 8191 5317. 

You can read more about DTU Nanolab at www.nanolab.dtu.dk.

If you are applying from abroad, you may find useful information on working in Denmark and at DTU at DTU – Moving to Denmark. Furthermore, you have the option of joining our monthly free seminar “PhD relocation to Denmark and startup “Zoom” seminar” for all questions regarding the practical matters of moving to Denmark and working as a PhD at DTU. 

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:

• 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.
• Curriculum vitae 
• 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.

DTU Nanolab runs one of the most advanced university-owned open access nanofabrication fabrication facilities as well as a wide variety of semiconductor characterization tools. We conduct research in semiconductor technologies and characterization methods, including novel materials and technology-near applications.

DTU Compute is a unique and internationally recognized academic department spanning the science disciplines mathematics, statistics, computer science, and engineering. We have a long-term involvement in applied and interdisciplinary research, big data and data science, artificial intelligence (AI), internet of things (IoT), smart and secure societies, smart manufacturing, and life science.

Technology for people
DTU develops technology for people. With our international elite research and study programmes, we are helping to create a better world and to solve the global challenges formulated in the UN’s 17 Sustainable Development Goals. Hans Christian Ørsted founded DTU in 1829 with a clear mission to develop and create value using science and engineering to benefit society. That mission lives on today. DTU has 13,500 students and 6,000 employees. We work in an international atmosphere and have an inclusive, evolving, and informal working environment. DTU has campuses in all parts of Denmark and in Greenland, and we collaborate with the best universities around the world.