DTU Tenure Track Researcher in Computational Design of Non-Conventional Energy Materials - DTU Energy

DTU Energy seeks a tenure-track researcher in computational design of non-conventional energy materials. Focus areas include solid-state thermal batteries, inverted singlet-triplet photoactive materials, and oxide freestanding films. The role involves developing algorithms and simulations for three innovative projects: Anti-Hund, Heat2Battery, and NEXUS.
The Department of Energy Conversion and Storage (DTU Energy) at DTU seeks a researcher in the computational design of non-conventional energy materials.

DTU Energy has an outstanding track record in the discovery, design, and development of new and improved materials and devices for sustainable energy conversion and storage, more specifically for applications in the areas of batteries, electrolysis and Power2X, fuel cells, thermal energy storage, heat pumps, and solar cells.

The Department has recently opened new lines of research on materials that pave the way for energy technologies based on physical and chemical principles radically different from those the scientific community has considered so far.

The Department seeks applicants for a tenure-track researcher position focused on developing computational methods to design materials for energy devices operating on fundamentally novel principles distinct from those traditionally explored by the scientific community. The position focuses on three main areas: i) solid-state thermal batteries, i.e., batteries in which the role of negative and positive electrodes swap at a threshold temperature, ii) inverted singlet-triplet photoactive materials for sustainable energy applications and, iii) oxide freestanding films as ionic and/or electronic superconductors.

Responsibilities and qualifications
The successful candidate will play a key role in advancing algorithms and computer simulations within the Section for Atomic Scale Materials Modelling, contributing to at least one of three pioneering projects: Anti-Hund, Heat2Battery, and NEXUS. As these projects serve as the initial funding sources for the position, the candidate is expected to focus their efforts primarily on one of them during the early stages of their appointment. The Anti-Hund project focuses on the computational design of stable molecules whose first excited state is a singlet rather than a triplet. This exotic type of molecules could pave the way for a new generation of photoactive materials for applications based on light harvesting or emission. The Heat2Battery project centers on the design, development, and fabrication of solid-state batteries in which the roles of the anode and cathode are reversed above a certain temperature, at which one or both electrodes undergo a phase transition. Developing such a device would enable significant waste heat recovery in numerous industrial processes. The NEXUS project is dedicated to the design and fabrication of oxide freestanding membranes by creating innovative interfaces between two ultrathin oxide materials. These groundbreaking structures hold the potential to revolutionize membrane technology for batteries and fuel cells, while also paving the way for advancements in the emerging fields of ionotronics and twistronics.

The concrete tasks to be carried out during the tenure track period are the following:

For the Anti-Hund project:

• Development and implementation of first-principles methods for simulations of electronic transition rate constants in photoactive molecular materials.
• Development of quantum-mechanical models and computational methods for describing the electronic and vibrational structure of inverted singlet-triplet molecules.
• Inverse molecular design of inverted singlet-triplet molecules.

For the Heat2Battery project:

• Develop a workflow combining Ab Initio Molecular Dynamics and Machine Learning to assess proton diffusion in electrodes and solid electrolytes.
• To predict phase transition temperatures in electrode materials and the corresponding generated voltages through cluster expansion modeling.
• To screen candidate materials for electrodes and electrolytes based on the CALPHAD methods.

For the NEXUS project:

• To develop and analyze model Hamiltonians to predict the emergence of flat bands arising from Moiré patterns.
• To extend models beyond traditional Landau-Ginzburg-Wilson paradigms to capture the novel physics in oxide freestanding interfaces.
• Combine insights from DFT and ML simulations with model Hamiltonian to predict conditions under which ionic and/or superconductivity might emerge in twisted bilayer oxide membranes.

As a candidate, you must have demonstrated top-level and original scientific research within the development and applications of computational methods for atomic-scale materials design, discovery, and characterization within one or more of the Department’s research areas, preferably within the battery, optoelectronic materials, and/or functional oxides.

You must contribute to the teaching of courses. DTU employs two working languages: Danish and English. You are expected to be fluent in at least one of these languages, and in time are expected to master both.

As formal qualification you must hold a PhD degree (or equivalent).

You will be assessed against the responsibilities and qualifications stated above and the following general criteria:

• Research experience
• Experience and quality of teaching
• Research vision and potential
• International impact and experience
• Societal impact
• Innovativeness, including commercialization and collaboration with industry
• Leadership, collaboration, and interdisciplinary skills
• Communication skills

Salary and terms of employment
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.

Starting date is 1 April 2025 (or according to mutual agreement). The position is a full-time position.

The position is part of DTU’s Tenure Track program. Read more about the program and the recruitment process here.

You can read more about career paths at DTU here.

Further information
Further information may be obtained from Head of Department, Professor Søren Linderoth, mail: [email protected], or Head of Section, Professor Juan Maria Garcia-Lastra, [email protected]

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 31 January 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:

• Application (cover letter)
• Vision for teaching and research for the tenure track period
• CV including employment history, list of publications, H-index and ORCID (see http://orcid.org/)
• Teaching portfolio including documentation of teaching experience
• Academic Diplomas (MSc/PhD)

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 Energy
The Department of Energy Conversion and Storage (DTU Energy) focuses on research and development of functional materials, components, and systems for sustainable energy technologies. The technologies include fuel cells, electrolysis, power-to-x, batteries, and carbon capture. The research is based on strong competences on electrochemistry, atomic scale and multiphysics modelling, autonomous materials discovery, materials processing, and structural analyses. We also focus on educating engineering students at all levels, ranging from BSc, MSc, PhD to lifelong learning students. We have about 270 dedicated employees. Read more about us at www.energy.dtu.dk

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.

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