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Computational autonomous design of 2D materials (Id 316)

No current offer!

Foto: Struktur eines Oxids ©Copyright: Dr. Rico FriedrichNew materials are the key for technological progress and for addressing the grand challenges of society. Particularly novel two-dimensional (2D) materials have great potential for the energy sector, in magnetism and for electronics.

In this project, computational autonomous methods shall be used to study 2D systems and their properties. In this framework modern materials databases and data infrastructures will be used. Also additional calculations employing density functional theory will be carried out to investigate 2D nanosystems. This allows to estimate the thermodynamic stability of the studied structures as well as defect formation energies --- key quantities for materials design.

The goal of the project is to predict the thermodynamic stability and defect formation energies for specific example cases und to also give targeted hints to experimental partners.

Department: Atomistic simulations of irradiation-induced phenomena

Contact: Dr. Friedrich, Rico, Dr. Krasheninnikov, Arkady


  • studies in physics, chemistry or theoretical materials science
  • basic programming skills (e.g. bash, Python)
  • basic knowledge of solid state physics and quantum mechanics
  • thorough, creative and independent working style
  • fun in addressing scientific problems
  • good communication skills in English or German


  • working in and international and interdisciplinary environment
  • place of work: HZDR
  • starting date: as soon as possible
  • duration: 2 months
  • salary according to HZDR internal guidelines