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- W3167111674 abstract "We present a comprehensive investigation of C 60 fullerenes modified g-GaN monolayer (g-GaN/C 60 heterostructure) based on density functional theory (DFT). The results show that the g-GaN/C 60 heterostructure is most stable when the pentagonal center of C 60 molecule is adsorbed above N atom of the g-GaN monolayer. The heterostructure has a narrow direct energy gap 1.02 eV and type-II band alignment, the CBM is dominated by the C 2p orbital of the C 60 molecule, as well as the VBM consists of N 2p and Ga 3d orbitals of the g-GaN monolayer. This results in the separation of electrons and holes reducing the complexation of electrons and holes, improving photoelectric conversion efficiency and photocatalytic performance of the g-GaN monolayer. In addition, the broader UV to visible-light absorption spectrum of the g-GaN/C 60 heterostructure promises a potential application in photoelectric devices, especially for solar cells. The electronic and photoresponse properties of the g-GaN/C 60 heterostructure applied with vertical electric field are more excellent due to better transitions of electrons from the valence band to conduction band. • The physical properties of g-GaN/C 60 heterostructure have been systematically explored. • The heterostructure has a type-II band alignment, this result in improving the performance of the g-GaN monolayer. • The g-GaN/C 60 heterostructure has a broader absorption spectrum from ultraviolet to visible-light. • The physical properties of the g-GaN/C 60 heterostructure applied with vertical electric field are more excellent." @default.
- W3167111674 created "2021-06-22" @default.
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- W3167111674 date "2021-09-01" @default.
- W3167111674 modified "2023-10-11" @default.
- W3167111674 title "Investigation of C60 fullerenes modified g-GaN monolayer based on DFT study" @default.
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- W3167111674 doi "https://doi.org/10.1016/j.vacuum.2021.110356" @default.
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