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Graphene bandgap induced by ferroelectric Pca21 HfO2 substrates: a first-principles study
George Alexandru Nemnes1, Daniela Dragoman2, Mircea Dragoman3
1University of Bucharest, Faculty of Physics, Materials and Devices for Electronics and Optoelectronics Research Center, 077125 Magurele-Ilfov, Romania. nemnes@solid.fizica.unibuc.ro and Horia Hulubei National Institute for Physics and Nuclear Engineering, 077126 Magurele-Ilfov, Romania.
Physical Chemistry Chemical Physics : PCCP
|June 27, 2019
Summary
Graphene
Area of Science:
- Materials Science
- Condensed Matter Physics
- Solid State Chemistry
Background:
- Graphene exhibits unique electronic properties.
- Ferroelectric materials like Hafnia (HfO2) are crucial for advanced electronics.
- Understanding the interface between graphene and ferroelectrics is key for device innovation.
Purpose of the Study:
- To investigate the electronic properties of graphene on ferroelectric orthorhombic Hafnia (HfO2).
- To explore the impact of HfO2 substrate termination on graphene's electronic structure.
- To assess the potential for graphene-based devices utilizing ferroelectric dielectrics.
Main Methods:
- Density Functional Theory (DFT) calculations were employed.
- Simulations focused on graphene interfaced with orthorhombic HfO2 (space group Pca21).
- Analysis included orbital hybridization and structural deformation effects.
Main Results:
- Sizable energy gaps were induced in graphene by the HfO2 substrate.
- The induced gap size varied with HfO2 termination (oxygen vs. hafnium).
- Larger gaps were observed for oxygen-terminated HfO2 surfaces.
Conclusions:
- Ferroelectric HfO2 substrates can significantly modify graphene's electronic properties.
- Tailoring substrate termination offers a route to control graphene band gaps.
- These findings are relevant for developing graphene field-effect transistors with high-k dielectrics.
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