Weak C–H⋯F–C hydrogen bonds make a big difference in graphane/fluorographane and fluorographene/fluorographane bilayers

Literature Information

Publication Date 2017-10-12
DOI 10.1039/C7CP04535B
Impact Factor 3.676
Authors

Minglei Sun, Jyh-Pin Chou, Yiming Zhao, Jin Yu, Wencheng Tang


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Abstract

Using density functional theory computations with van der Waals (vdW) corrections, we reveal that C–H⋯F–C hydrogen bonding exists in graphane/fluorographene and fluorographane/fluorographane bilayers. The significant C–H⋯F–C hydrogen bonding is strong enough to combine two separate monolayers to form the bilayer. Interestingly, both the graphane/fluorographene and fluorographane/fluorographane bilayers are metallic in the most stable stacking configuration. Applying a perpendicular electric field can effectively open a bandgap for both bilayers, and we found that the field-induced gap opening for both graphane/fluorographene and fluorographane/fluorographane bilayers can be enhanced by biaxial tensile strain. These results are expected to aid in the design of novel electronic and optoelectronic devices based on graphene materials, and they highlight the use of weak interactions for modulating band structures in two-dimensional materials.

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

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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