Published 2020 | Version v1
Journal article Metadata-only

Predicting band gaps of semiconductors with quantum chemistry

Creators

  • 1. Max-Planck-Institut für Kohlenforschung – Mülheim an der Ruhr (Germany)

Description

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.

Availability note (English)

Available from https://www.epj-conferences.org/articles/epjconf/pdf/2020/22/epjconf_lnes2020_00006.pdf; https://doaj.org/article/ce2109e86245405eba59a68412a8c828

Additional details

Identifiers

URL
https://www.epj-conferences.org/articles/epjconf/pdf/2020/22/epjconf_lnes2020_00006.pdf; https://doaj.org/article/ce2109e86245405eba59a68412a8c828;
DOI
10.1051/epjconf/202024600006;

Publishing Information

Journal Title
EPJ. Web of Conferences
Journal Volume
246
Journal Page Range
vp.
ISSN
2100-014X

Conference

Title
Where we stand and where we go#Right Double Quotation Mark#
Acronym
Joint EPS-SIF International School on Energy. Course 5 #En Dash# #Left Double Quotation Mark#Energy
Dates
22-27 Jul 2019
Place
Varenna (Italy)

INIS

Country of Publication
France
Country of Input or Organization
France
INIS RN
53090981
Subject category
S75: CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; S37: INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY;
Resource subtype / Literary indicator
Conference
Descriptors DEI
CHEMISTRY; DENSITY FUNCTIONAL METHOD; ELECTROSTATICS; ORGANIC SEMICONDUCTORS
Descriptors DEC
CALCULATION METHODS; MATERIALS; SEMICONDUCTOR MATERIALS; VARIATIONAL METHODS