The National Centre for Nanofabrication and Characterization at the Technical University of Denmark (DTU Nanolab) is seeking a PhD student for Computational Discovery of Phosphosulfide Materials for Solar Cells. This PhD scholarship is part of the Inorganic Phosphosulfides for Optoelectronics (IDOL) project funded by the European Research Council. The overarching goal of the project 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)?

Answering this question would advance all areas of technology, including renewable energy, electronics, transport, etc. It would also help us find alternatives to the metals that are rapidly depleting (e.g., In), slowly mined (Li), or irresponsibly sourced (Co).

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?

Responsibilities and qualifications
You will be responsible for computational work as part of a diverse team of materials scientists, chemists, and physicists working on either experiment of computation. You will be supervised by Assistant Prof. Andrea Crovetto, Senior Researcher Eugen Stamate, and Associate Professor Ivano Castelli (at 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 either 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.

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.

Education level
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 in a joint effort by Assistant Prof. Andrea Crovetto, Senior Researcher Eugen Stamate, and Associate Professor Ivano Castelli.

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

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.

You can read more about career paths at DTU here.

Further information
Further information may be obtained from Assistant Professor Andrea Crovetto, email: ancro@dtu.dk, phone +45 8191 5317.

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

If you are applying from abroad, you may find useful information on working in Denmark and at DTU at DTU – Moving to Denmark.

Application procedure
Your complete online application must be submitted no later than 20 May 2022 (Danish time). Apply online here: Positions at DTU Nanolab

Applications must be submitted as one PDF file containing all materials to be given consideration. To apply, please open the link "Apply online", 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)
•    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, race, disability, religion or ethnic background are encouraged to apply.

DTU Nanolab's state of the art facilities, including the theoretical and practical expertise of our dedicated staff of around 80 researchers and technicians, provide a unique opportunity for a successful project.

DTU Nanolab runs one of the most advanced university owned open access nanofabrication cleanrooms as well as a powerful and complementary suite of transmission and scanning electron microscopes. We conduct research in fabrication technologies and characterization methods, including novel materials and technology-near applications.

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 vision to develop and create value using science and engineering to benefit society. That vision lives on today. DTU has 13,400 students and 5,800 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.