Overview
Recently it has been shown how one can grow 2D molecular “bottom-up” structures, where molecular units -- like “lego-bricks” -- are connected on a metal surface into a 100 nm scale network. This is just the beginning: the properties of the networks
may be tailored using the powerful tools of organic synthesis and combined with the methods from 2D materials fabrication. Simulations play a vital role for the exploration of the properties. The 2D structures may be interesting for novel technology such
as new types of electronics incl. quantum electronics, ultra-sensing, filtration etc.
Aim
The aim of this proposal is to perform multi-scale quantum transport calculations of the electron transport properties of 2D molecular networks. In the simulations we want to explore how one
may control the electronic current path by chemical functionalization and changes in the molecular building blocks.
The project will involve interaction with groups outside DTU (Berlin, San Sebastian)
Content
- Quantum transport using non-equilibrium Greens functions.
- Computer simulations using Density Functional Theory (DFT).
- Programming/scripting in python.