Direkt zum InhaltDirekt zur SucheDirekt zur Navigation
▼ Zielgruppen ▼

Humboldt-Universität zu Berlin - Mathematisch-Naturwissen­schaft­liche Fakultät - SFB 951 - HIOS

A13 - Temperature effects on the atomic and electronic structure of organic/TMDC interfaces

A13
Temperature effects on the atomic and electronic structure of organic/TMDC interfaces

Objectives

The main goal of this project is to address, from a theoretical perspective, temperature (and strain) effects on hybrid inorganic/organic systems (HIOS) based on transition metal dichalcogenides (TMDCs). We will focus on the determination of the atomic structure and ground state electronic properties of these systems at different thermodynamic conditions. We will use density-functional theory (DFT) to perform structure searches and determine structure-function relationships. We aim to understand how to tune the strength of molecule-molecule and molecule-surface interactions through surface modification (e.g. introduction of defects) or molecular modification. We will couple DFT to ab initio molecular dynamics with classical and quantum nuclei to investigate vibronic couplings to ground-state electronic-structure properties at different temperatures. We will also study how these electronic properties are affected if phonon-modes are driven out of equilibrium.

 

Principal Investigators


rossi.jpg

Mariana Rossi

030 8413 4839

rossifhi-berlin.mpg.de

Postdoctoral Researchers


hawang.jpg

Haiyuan Wang

030 8413 4855

hwangfhi-berlin.mpg.de

Doctoral Students


akkoush.jpg

Alaa Akkoush

030 8413 4850

akkoushfhi-berlin.mpg.de

maksimov.jpg

Dmitrii Maksimov

030 8413 4855

maksimovfhi-berlin.mpg.de


Institutions:

FHI-Logo    HZB-Logo    IRIS Logo      Uni Potsdam-Logo    FU Logo    TU Berlin-Logo      HU Berlin-Logo

 

 

Funded by:  DFG Logo