The energy levels and geometry calculation for photoelectric materials
Title: The energy levels and geometry calculation for photoelectric materials
SNIC Project: SNIC 2018/7-76
Project Type: SNIC Small Compute
Principal Investigator: Zhaoyang Yao <zyao@kth.se>
Affiliation: Kungliga Tekniska högskolan
Duration: 2018-11-15 – 2020-12-01
Classification: 10407
Keywords:

Abstract

In order to investigate the influence of various electron-donating modules on the distribution of energy levels and energy gaps, we want to employ the density functional theory (DFT) calculations of dye molecules. The energy levels and geometry are very important for the improvement of the PCE. So I expect to apply the center to define my research more clearly.