Graphene bandgap induced by ferroelectric Pca21 HfO2 substrates: a first-principles study

Literature Information

Publication Date 2019-06-17
DOI 10.1039/C9CP01786K
Impact Factor 3.676
Authors

Mircea Dragoman


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Abstract

The electronic properties of graphene on top of ferroelectric HfO2 substrates in an orthorhombic phase with space group Pca21 are investigated using density functional theory calculations. The space group Pca21 was recently identified as one of the two potential candidates for ferroelectricity in hafnia, with the polarization direction oriented along the [001] direction. Our results indicate the appearance of sizable energy gaps in graphene induced by the HfO2 substrate, as a consequence of orbital hybridization and the locally deformed graphene structure. The gap sizes depend on the type of HfO2 termination interacting with graphene, showing larger gaps for oxygen terminated slabs compared to hafnium terminated ones. These observations may prove to be highly significant for the development of graphene based field effect transistors using high-k dielectrics.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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