Title:	Charge carrier transport properties in dielectric polymers - 2026
DNr:	NAISS 2026/3-323
Project Type:	NAISS Medium
Principal Investigator:	Mikael Unge <mikun@kth.se>
Affiliation:	Kungliga Tekniska högskolan
Duration:	2026-05-01 – 2027-05-01
Classification:	10407
Keywords:

Abstract

Simulations at electronic and atomistic scale will be done to study electrical properties of polymer. In particular semi-crystalline polymers like polyethylene (PE) will be investigated. Due to the large scale structures in these material the number of atoms in relevant minimum structures are in the order of thousands up to millions. Molecular Dynamics (MD) will be used to relax structures, Density Functional Theory (DFT) for electronic properties and kinetic Monte Carlo (KMC) for charge transport.