PhD position: Application Specific Computational Materials Design

Date posted March 11, 2024
Type PhD positions

Materials are ubiquitous parts of our everyday life and as technologies keep pushing boundaries, the search for new functional materials is getting more and more complex. In this PhD project, you will investigate and design 2D materials with applications in energy storage, semiconductors, and nanolithography. Until now, most research studies have been limited to the understanding and optimization of the isolated 2D material, but in real applications, the 2D material will be interfaced with other materials (typically a complex oxide). To bridge this gap, you will use density functional theory (DFT) to predict and understand how the materials properties changes at interfaces, and what effect moving away from the ideal isolated and pristine materials has. Not stopping at the isolated 2D material properties will allow you to not only design new material solutions, but show how these will perform in practice as an energy or nanolithography material. You will develop a computational framework to model and predict interfacial structures for your 2D material/oxide materials interfaces, directly taking into account disorder and non-ideal structures, as well as environmental factors. Using these new models, you will probe how defects affect the electronic and mechanical properties of the system, and assess the effect of ambient environment on thermodynamic, electrochemical, and mechanical stability.

About the group

The Advanced Research Center for Nanolithography (ARCNL) focuses on the fundamental physics and chemistry involved in current and future key technologies in nanolithography, primarily for the semiconductor industry. ARCNL is a public-private partnership between the Dutch Research Council (NWO), the University of Amsterdam (UvA), the VU University Amsterdam (VU), associate partner the University of Groningen (RuG), and the semiconductor equipment manufacturer ASML.

ARCNL is located at the Amsterdam Science Park, The Netherlands, and has a size of approximately 100 scientists and support staff. See also

The research activities of the Materials Theory and Modelling group aim at the atomic- and molecular-level understanding of structure property relationships from bulk to interfaces, from crystalline to amorphous. We employ and develop cutting-edge computational methodologies to predict and understand materials properties and how these change at interfaces and as a function of disorder.


You have (or soon will have) a MSc degree in physics, chemistry, or materials science or equivalent to satisfy the Dutch university requirement to enter into a PhD program. Previous experience with computational materials modelling is required, with demonstrable hands on experience with density functional theory simulations. Experience with molecular dynamics and machine learning is advantageous. Programming skills (Python) are welcomed, and as is previous experience with Linux. An interest in materials physics and chemistry is needed, with a critical, and creative problem solving mindset. You are an accountable person that wants to grow as a researcher, and work well individually taking ownership of your work, and equally well in a group. Good verbal and written communication skills in English are required.

Terms of employment

The position is intended as full-time (40 hours / week, 12 months / year) appointment in the service of the Netherlands Foundation of Scientific Research Institutes (NWO-I) for the duration of four years, with a starting salary of gross € 2781,- per month and a range of employment benefits.  Several courses are offered, specially developed for PhD-students. ARCNL assists any new foreign PhD-student with housing and visa applications and compensates their transport costs and furnishing expenses.

ARCNL also offers:

  • The opportunity to design the materials for next-generation technologies
  • The ability to improve your research skills in computational materials physics and chemistry
  • Collaboration with in-house experimentalists and external world leading experts
  • Collaboration with a large industrial partner and unique insight into transferring your academic research results to a commercial setting

Contact info

Dr. Emilia Olsson
Group leader Materials Theory and Modelling

You can respond to this vacancy online via the button below.

 When applying, please submit your:

  • CV, including the contact details to at least two referees;
  • Motivation on why you want to join the group and take on this project (max. 1 page).

It is important for us to know why you want to join our team and why you want to do a PhD. This means that we will only consider your application if it includes both documents.

Applications will be evaluated on a rolling basis and as soon as an excellent match is made, the position will be filled.
Online screening may be part of the selection.
Only applications submitted through this link will be considered.
Commercial activities in response to this ad are not appreciated.