Accurate Band Gaps for Semiconductors from Density Functional Theory

By Hai Xiao, J. Tahir-Kheli, William A. Goddard III. 2011

553 citations recorded by the source corpus.

Subfields: Electrical and Electronic Engineering, Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/b1e0ff3166271da0810c488ac4c66e0ccfa7cd05

Citations in the corpus

• Graphdiyne: a two-dimensional thermoelectric material with high figure of merit (2015, unknown): “ effects [26]. Another possibility is using hybrids functionals such as Heyd-Scuseria-Ernzerhof functional (HSE) [27, 28], which also gives a better prediction for the band gap of many semiconductors [29]. In particular, it was previously found [30] that the band gap of graphdiyne is 1.10 eV at the ”