The structural, electronic, and optical properties of hydrofluorinated germanene (GeH1-xFx): a first-principles study

The structural, electronic, and optical properties of hydrofluorinated germanene have been studied with different occupancy ratios of fluorine and hydrogen. The hybridization of H-1 s and Ge-4p orbitals in hydrogenated germanene and F-2p and Ge-4p orbitals in fluorinated germanene plays a significan...

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Veröffentlicht in:	Journal of molecular modeling 2021-05, Vol.27 (5), p.123-123, Article 123
Hauptverfasser:	Kumar, V., Santosh, R., Sinha, Anita, Kumar, J.
Format:	Artikel
Sprache:	eng
Schlagworte:	Binding energy Characterization and Evaluation of Materials Chemistry Chemistry and Materials Science Computer Appl. in Life Sciences Computer Applications in Chemistry Energy Energy gap First principles Fluorine Mathematical analysis Molecular Medicine Occupancy Optical properties Orbitals Original Paper Parameters Refractivity Theoretical and Computational Chemistry
Online-Zugang:	Volltext
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