Accurate electronic band gaps of two-dimensional materials from the local modified Becke-Johnson potential

The electronic band structures of two-dimensional materials are significantly different from those of their bulk counterparts due to quantum confinement and strong modifications of electronic screening. An accurate determination of electronic states is a prerequisite to design electronic or optoelec...

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Veröffentlicht in:	Physical review. B 2020-06, Vol.101 (24), p.1, Article 245163
Hauptverfasser:	Rauch, Tomáš, Marques, Miguel A. L., Botti, Silvana
Format:	Artikel
Sprache:	eng
Schlagworte:	Density functional theory Electron states Energy gap Heterostructures Optoelectronics Quantum confinement Two dimensional materials
Online-Zugang:	Volltext
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