Two PhD scholarships to tackle challenges in organic photovoltaics for the green transition using ultrafast XFEL experiments and computational chemistry

tirsdag 14 jun 22

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Frist 1. august 2022
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Two 3-year PhD scholarships in Experimental Ultrafast X-methods and in Theoretical and Computational Chemistry are available at the Molecular Movies group at DTU Physics and the Theoretical, Computational and Femtochemistry at DTU Chemistry. Together, we investigate ultrafast dynamic changes of inter- and intra-molecular structures during chemical reactions. Our main tools are time-resolved X-ray scattering, theory, and computer simulations in combination with complementary tools such as optical and X-ray spectroscopies. Using these methods, we aim to understand the details of the interplay between electronic and structural degrees of freedom which determine the outcome of chemical reactions, and through this understanding contribute to the development of new, functional materials for photo-catalysis and solar energy harvesting.

In this project we will target organic molecular systems that form the key building blocks in a new type of photovoltaics that has the potential to significantly increase their quantum efficiency through unconventional processes such as singlet fission.

You will work as a team together with members of our groups and with international collaborators. The experiments address structural dynamics and electronic processes from nanoseconds down to the femtosecond time scales and will be carried out at large-scale X-ray Free Electron Laser (XFEL) facilities in California, Japan, and Europe. The computational chemistry will use quantum chemistry and non-adiabatic dynamics simulations. Both projects will utilize and further develop tools for analyzing time series of extremely large data sets. The goal is to create a computational-experimental framework for mapping – with ultrafast atomic scale resolution – clearly separated observables of the electronic and structural degrees of freedom; to provide insight that will pave the way for new approaches to tailor organic materials for photovoltaics.

The PhD projects will be carried out under the supervision of Professors Martin Meedom Nielsen at DTU Physics (XFEL experiments) and Klaus Braagaard Møller at DTU Chemistry (computational chemistry) and are starting as soon as possible.

Responsibilities and qualifications
In both PhD projects, you will be involved in experiments and computational methods. One PhD student will take the lead in carrying out XFEL experiments, preparing samples and developing new procedures to combine and analyse time resolved X-ray spectroscopy and X-ray scattering data in close connection with modelling. The other PhD student will be responsible for carrying out computer simulations of electronic-structural trajectories of light-induced charge and energy transfer processes in a series of organic molecules; and calculate the corresponding experimental signatures and benchmark against experimental findings.

For both positions, active dissemination of the obtained results, in scientific articles and through participation in international conferences, is an integral part of the project.

You will be working in an international and collaborative environment with highly ambitions people depending on you, so you should be hard working and strive towards scientific excellence.

You are motivated, independent, and interested in chemistry and physics.

For the experiment-oriented position, you must have a strong training in X-ray and/or fs-laser based techniques and some experience in developing software tools (in e.g. MATLAB or Python) for data analysis. Experience with beamtime experiments at international facilities and with photophysics or photochemistry would be an advantage.

For the computational chemistry-oriented position, you must have a strong theoretical and computational training including programming skills and the ability to carry out quantum chemical calculations on your own. Experience with non-adiabatic molecular dynamics (such as SHARC, Newton-X, or similar methods) and/or wave-packet dynamics (e.g., MCTDH) would be an advantage.

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.

The assessment og the applicants will be made by Professors Martin Meedom Nielsen at DTU Physics and Klaus Braagaard Møller.

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.

You can read more about career paths at DTU here.

Further information
Further information may be obtained from Professors Martin Meedom Nielsen at DTU and Klaus Braagaard Møller at DTU Chemistry.

You can read more about DTU Physics at and about DTU Chemistry at

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 1 August 2022 (Danish time)

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

State very clearly which PhD position (experiment-oriented at DTU Physics or computational chemistry-oriented at DTU Chemistry) you are applying for.

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.

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.