Internship Project

Modulating the Electronic Properties of van der Waals Heterostructures

Humboldt-Universität zu Berlin
IRIS Adlershof
Subject Area
Theoretical condensed matter physics / computational material science
06 May – 26 July
20 May – 09 August
03 June – 23 August
01 July  – 20 September  
Internship Modality:
On-site internship in Berlin

The application is closed, and all positions have been filled.
Applications for 2025 will open in October 2024.
Project Supervisor(s)
Prof. Dr. Caterina Cocchi
Academic Level
Master's students 
Ph.D. students 
Further Information
Project Type
Academic Research
Project Content
Van der Waals heterostructures (vdWH) are emerging materials for optoelectronics and photonics. The large variety of two-dimensional materials that can be selected and combined to form these systems demands computational analysis to select suitable candidates for the target applications and to characterize their electronic and optical properties. In this project, we will explore how to tune the features of vdWH, taking advantage of the mutual orientation of the layers (twist angle) and the strain that naturally emerges upon lattice mismatch. In this study, based on density functional theory, we will consider conventional transition metal dichalcogenides (MoS2, MoSe2, WS2, and WSe2) as well as graphene and hexagonal boron nitride. This work is embedded in running collaborations with experimental partners in other German universities. Depending on the student’s interests and skills, the study can be driven toward automatized calculations aimed at exploring the configurational space or in the direction of many-body methods to access the photophysics of selected vdWH. 
Tasks for Interns
  • Familiarize with the materials and the methods of this project (if not known yet, the software packages Quantum ESPRESSO will be used for the calculations).
  • Set up the calculations for a prototypical heterostructure and analyze the results.
  • Tune the structural parameters of the heterostructure (optionally, in an automatized fashion), calculate the electronic structure, and analyze the results.

Academic Level
Master's students 
Ph.D. students 
  • Studies in physics, physical chemistry, or materials science. 
  • Robust knowledge of quantum mechanics and solid-state physics (undergraduate level).
  • Attitude for computational work.
  • Basic knowledge of scientific programming (undergraduate level)
  • Programming skills in Python and prior experience with ab initio calculations are assets
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For more information on the Humboldt Internship Program or the project, please contact the program coordinator.