PhD on Materials Modelling for Making Perfect Halide Perovskites

Eindhoven University of Technology


August 31, 2022


PhD on Materials Modelling for Making Perfect Halide Perovskites




Applied Physics and Science Education



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Job description

Halide perovskites, a novel class of semiconductors, caused a stir in the field of optoelectronics because of their exceptional performance in efficient and low-cost solar cells. They are typically synthesized via a facile solution-based process, offering wide tunability in compositions and dimensions. However, the very properties that render them so attractive also make controlling the microstructure and the quality of the films challenging. More importantly, the stability issues, the major obstacle for large-scale deployment, are highly sensitive to the atomistic details of the microstructure.

To tackle this challenge, we are looking for two PhD candidates, who will focus on the development of a bottom-up multiscale computational framework that combines atomistic quantum mechanical calculations, reactive molecular simulations and advanced rare event algorithms. This new approach will allow full spatiotemporal understanding of each step during perovskite nucleation and crystal growth. The research effort will contribute to perfecting perovskites by designing processing parameters and thereby speeding up their large-scale applications.

The two 4 year PhD positions will be embedded in the group of MSM (Materials Simulations and Modelling, www. The candidates will actively collaborate with a large network of computational experts in theoretical chemistry and molecular modelling (within and outside of MSM) and experimental researchers in the field of perovskite optoelectronics worldwide.

Job requirements
  • Do you have a MSc degree in physics or physical chemistry or materials science?
  • Do you have experience with computational methods based on Quantum Mechanics and/or Molecular Dynamics and/or Machine Learning?
  • Do you have affinity with programming?
  • Do you like to work in a multidisciplinary setting and motivated to contributing to the energy transition?
  • If so, you are the right candidate for this position.

    Conditions of employment
  • A meaningful job in a dynamic and ambitious university with the possibility to present your work at international conferences.
  • A full-time employment for four years, with an intermediate evaluation (go/no-go) after nine months.
  • To develop your teaching skills, you will spend 10% of your employment on teaching tasks.
  • To support you during your PhD and to prepare you for the rest of your career, you will make a Training and Supervision plan and you will have free access to a personal development program for PhD students (PROOF program).
  • A gross monthly salary and benefits (such as a pension scheme, pregnancy and maternity leave, partially paid parental leave) in accordance with the Collective Labor Agreement for Dutch Universities.
  • Additionally, an annual holiday allowance of 8% of the yearly salary, plus a year-end allowance of 8.3% of the annual salary.
  • Should you come from abroad and comply with certain conditions, you can make use of the so-called ‘30% facility', which permits you not to pay tax on 30% of your salary.
  • A broad package of fringe benefits, including an excellent technical infrastructure, moving expenses, and savings schemes.
  • Family-friendly initiatives are in place, such as an international spouse program, and excellent on-campus children day care and sports facilities.
  • Information and application

    For more information about the PhD positions, please contact dr. Shuxia Tao,, https: // www.

    For information about terms of employment, please click here or contact

    Please visit www. to find out more about working at TU/e!


    We invite you to submit a complete application by using the 'apply now'-button on this page. The application should include a:

  • cover letter in which you describe your motivation and qualifications for the position.
  • curriculum vitae, including a statement of research interests
  • grades of courses of bachelor and master program
  • a copy of master thesis (if available)
  • and the contact information of two references.
  • We look forward to your application and will screen your application as soon as possible. The vacancy will remain open until the positions are filled.

    We do not respond to applications that are sent to us in a different way.

    Please keep in mind you can upload only 5 documents up to 2 MB each. If necessary please combine files.

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