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- W3100529048 abstract "We develop the tight-binding model to study electronic and optical properties of graphane. The strong sp3 chemical bondings among the carbon and hydrogen atoms induce a special band structure and thus lead to the rich optical excitations. The absorption spectrum hardly depends on the direction of electric polarization. It ex- hibits a lot of shoulder structures and absorption peaks, which arise from the extreme points and the saddle points of the parabolic bands, respectively. The threshold op- tical excitations, only associated with the 2px and 2py orbitals of the carbon atoms, are revealed in a shoulder structure at ?3.5 eV. The first symmetric absorption peak, appearing at ~11 eV, corresponds to energy bands due to the considerable hybridiza- tion of carbon 2pz orbitals and H 1s orbitals. Also, some absorption peaks at higher frequencies indicate the bonding of 2s and 1s orbitals. These results are in sharp contrast to those of the sp2 graphene systems." @default.
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- W3100529048 date "2015-08-17" @default.
- W3100529048 modified "2023-10-18" @default.
- W3100529048 title "Electronic and optical properties in graphane" @default.
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- W3100529048 doi "https://doi.org/10.1080/14786435.2015.1076177" @default.
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