https://doi.org/10.1051/epjconf/202024600006
Predicting band gaps of semiconductors with quantum chemistry
Max-Planck-Institut für Kohlenforschung – Mülheim an der Ruhr, Germany
Published online: 16 December 2020
The following article gives a brief introduction to quantum chemistry and its application to the prediction of band gaps of inorganic and organic semiconductors. Two important quantum chemistry concepts —Density Functional Theory (DFT) and Coupled Cluster Theory (CC)— are shortly explained. These two concepts are used to calculate the optical and the transport band gap of a set of semiconductors modelled with an electrostatic embedding approach.
© The Authors, published by EDP Sciences, 2020
This is an Open Access article distributed under the terms of the Creative Commons Attribution License 4.0, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
