ZnO/Gra/Si structure to improve photoelectric properties

To enhance the interface bonding and optoelectronic properties of ZnO/Si, we employed graphene (Gra) as a buffer layer to mitigate lattice mismatch. Density functional theory (DFT) was utilized to analyze the impact of graphene insertion on the interface structure and optoelectronic properties of Zn...

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Bibliographic Details
Published in:The Journal of physics and chemistry of solids 2025-01, Vol.196, p.112321, Article 112321
Main Authors: Li, Lin, Zhang, Zhang, Wang, Jianpei, Yang, Ping
Format: Article
Language:English
Subjects:
Density functional theory
Optoelectronic properties
van der waals interface
ZnO/Graphene/si
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Summary:To enhance the interface bonding and optoelectronic properties of ZnO/Si, we employed graphene (Gra) as a buffer layer to mitigate lattice mismatch. Density functional theory (DFT) was utilized to analyze the impact of graphene insertion on the interface structure and optoelectronic properties of ZnO/Si. Our findings indicate strong covalent bonds within the ZnO/Si interface, whereas the ZnO/Gra/Si interface exhibits van der Waals interactions. Additionally, the incorporation of graphene shifts the valence band of ZnO/Gra/Si closer to the conduction band, significantly improving its conductivity. Moreover, ZnO/Gra/Si demonstrates a 74 % increase in visible light utilization compared to ZnO/Si, highlighting the substantial potential of this sandwich structure in solar cell applications. •We perform an evaluation on improving optoelectronic properties of ZnO/Gra/Si.•Strong covalent bonds to induce van der Waals interactions.•It implies we can manipulate the optoelectronic properties of ZnO/Gra/Si interfaces.
ISSN:0022-3697
DOI:10.1016/j.jpcs.2024.112321