Electronic properties and Raman spectra of inorganic van der Waals heterostructures: first-principle studies

Principal investigator

Agnieszka Kuc, Institute of Resource Ecology, Helmholtz-Zentrum Dresden-Rossendorf, a.kuc (at) hzdr.de [webpage]

teaser picture


The project’s objective is to investigate and understand (opto)electronic properties of inorganic van der Waals heterostructures, such as based on transition- and noble-metal chalcogenides as well as 2D perovskites. We will focus on simulations of bilayer and multilayers heterostructures, their geometries for selected twist angles, electronic properties (band structures, DOS, wave-function localization, which can shed light on the excitons, real-space orbital for charge transfer analysis), and Raman spectra. Of interest are especially heterostructures made of different noble-metal dichalcogenides with graphene (proximity effects, band gap opening), 2D perovskites with transition-metal dichalcogenides (charge or energy transfer), and multilayer heterostructures ((de)localization of excitons).

This project will be carried out using DFT methods as implemented in Crystal, AMS, and FHI-aims codes. Geometries and Raman spectra will be obtained using GGA functionals, while electronic properties will require hybrid functionals, as HSE06, and the spin-orbit relativistic effects.