National Supercomputer Centre at Linköping University

  1. NSC Express
  2. Current NAISS, SNIC and LiU Projects at NSC
  3. SNIC 2018/7-62
Energy levels of small organic molecules as well as their reorganization energies
Title: Energy levels of small organic molecules as well as their reorganization energies
DNr: SNIC 2018/7-62
Project Type: SNIC Small Compute
Principal Investigator: Wei Zhang <wzha@kth.se>
Affiliation: Kungliga Tekniska högskolan
Duration: 2018-10-25 – 2020-11-01
Classification: 10407
Keywords:

Abstract

Triphenylamine (TPA) based metal complexes were designed and synthesized via coordination to Ni(II), Cu(II) and Zn(II) using their respective acetate salts as starting materials. In order to apply them as hole transport materials in perovskite solar cells, It is important to know their enery levels and reorganization energies by calsulations.