Issue 6, 2015

Quasi-particle energies and optical excitations of hydrogenated and fluorinated germanene

Abstract

Using density functional theory, the G0W0 method and Bethe–Salpeter equation calculations, we systematically explore the structural, electronic and optical properties of hydrogenated and fluorinated germanene. The hydrogenated/fluorinated germanene tends to form chair and zigzag-line configurations and its electronic and optical properties show close geometry dependence. The chair hydrogenated/fluorinated and zigzag-line fluorinated germanene are direct band-gap semiconductors, while the zigzag-line hydrogenated germanene owns an indirect band-gap. Moreover, the quasi-particle corrections are significant and strong excitonic effects with large exciton binding energies are observed. Moreover, the zigzag-line hydrogenated/fluorinated germanene shows highly anisotropic optical responses, which may be used as a good optical linear polarizer.

Graphical abstract: Quasi-particle energies and optical excitations of hydrogenated and fluorinated germanene

Article information

Article type
Paper
Submitted
06 Nov 2014
Accepted
06 Jan 2015
First published
07 Jan 2015

Phys. Chem. Chem. Phys., 2015,17, 4542-4550

Author version available

Quasi-particle energies and optical excitations of hydrogenated and fluorinated germanene

H. Shu, Y. Li, S. Wang and J. Wang, Phys. Chem. Chem. Phys., 2015, 17, 4542 DOI: 10.1039/C4CP05146G

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