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Postdoctoral position on Theoretical and Computational Modelling at Norwegian University of Science and Technology (NTNU)

The Norwegian University of Science and Technology offers a Two years Post Doctor position on Theoretical and Computational Modelling. The main task will be to improve the understanding of modified 2D van-der-Waals materials for advanced bio-applications.


A postdoc position in material science and physics is available at the department of Materials Science and Engineering (IMA). Based on Theoretical and Computational Modelling, the main task is to improve our understanding of modified 2D van-der-Waals materials for advanced bio-applications. 2D-hBN will be deposited by Pulsed Laser Deposition (PLD) technique and nanostructured using different highresolution physical approaches.

The exposure of 2D-hBN to either medium energy ions and charged clusters, or electron beam irradiation, under controlled conditions, will result in the formation of defects, inducing new functionalities and ways to nanostructure BN. The understanding of the physics underlying these new functionalities is critical to such applications. For this purpose, theoretical and computational studies will be performed.

Overall, our first-principles and interatomic potential based calculations will lead us to:

  • Identify the thermodynamically favourable defects by computing defect formation energies under different growth conditions.
  • Evaluate the stability of various defect configurations at different temperatures and check for possible defect healing, through molecular dynamic simulations.
  • Examine the migration paths and energy barriers for moving defects using the nudge elastic band (NEB) method.
  • Evaluate the impact of defects and impurities on the electronic properties by computing the electronic band structures. Projected density of states and partial charge densities will help us to identify the orbital character of the defect states. Especially for the cases where gap states will be observed, hybrid functional calculations will be additionally performed to obtain more accurate defect level positions with respect to the band edges.
  • Evaluate the impact of defects and impurities on the transport properties by computing the electron effective masses.
  • Evaluate the impact of defects on the optical properties by means of frequency dependent dielectric functions.
  • Examine charged defects and charge transition levels
  • Examine the charge transfer using the Bader population analysis.
In order to perform the above multi-scale modelling, several computer codes will be used (VASP, LAMMPS, Abinit, Siesta etc), and developed for the occasion.


The candidate should hold a PhD degree in physics or material science, have a strong background in solid state physics and atomistic simulations as well as with the aforementioned codes and scientific topics. The candidate should have high English language competence, and proven experience with manuscript preparation.


The appointment of the Postdoc will be for 2 years and will be made according to Norwegian guidelines for universities and university colleges and to the general regulations regarding university employees. The position as postdoctoral researcher is remunerated according to the Norwegian State salary scale. There is a 2 % deduction for superannuation contribution. The national labor force must reflect the composition of the population to the greatest possible extent. NTNU wants to increase the proportion of women in its scientific posts. Women are encouraged to apply. The position adheres to the Norwegian Government’s policy of equal opportunity regardless of ethnicity, age and gender.

For more information about the position please contact:

Maria Benelmekki: maria.benelmekki@ntnu.no, Sverre Magnus Selbach : selbach@ntnu.no, Joseph Kioseoglou: sifisl@auth.gr


The application should contain:

  • CV including certificates from Bachelor, Master and PhD.
  • Two Reference letters. • List of publications with bibliographical references.
  • A statement on when the applicant can start in the position if selected.
  • The position requires spoken and written fluency in the English language. Applicants from non-English-speaking countries outside Europe must document English skills by an approved test.

Download offer here

More information: https://www.jobbnorge.no/ledige-stillinger/stilling/148622/two-years-post-doctor-position-on-theoretical-and-computational-modelling

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