Title:	Kinetic Monte Carlo Simulations of Organic and Hybrid Thermoelectrics
DNr:	SNIC 2020/13-16
Project Type:	SNIC Small Compute
Principal Investigator:	Dorothea Scheunemann <dorsche@chalmers.se>
Affiliation:	Chalmers tekniska högskola
Duration:	2020-02-26 – 2021-03-01
Classification:	10304
Homepage:	https://www.chalmers.se/en/staff/Pages/Christian-M%C3%BCller.aspx#ContentTabBox2
Keywords:

Abstract

This project aims to develop a predictive, quantitative model for the performance of organic and hybrid thermoelectric (TE) systems. By explicitly accounting for morphology, energetics, interfacial effects and the different transport mechanisms of the constituents, the outcome should be physics-based design rules. The project is based on numerical kinetic Monte Carlo (kMC) and drift-diffusion (DD) simulation tools, as well as on analytical hopping models for charge and energy transport in organic and hybrid TE systems.