Dipolar polarization and piezoelectricity of a hexagonal boron nitride sheet decorated with hydrogen and fluorine
文献情報
Mohammad Noor-A-Alam, Hye Jung Kim, Young-Han Shin
In contrast to graphene, a hexagonal boron nitride (h-BN) monolayer is piezoelectric because it is non-centrosymmetric. However, h-BN shows neither in-plane nor out-of-plane dipole moments due to its three-fold symmetry on the plane and the fact that it is completely flat. Here, we show that the controlled adsorption of hydrogen and/or fluorine atoms on both sides of a pristine h-BN sheet induces flatness distortion in a chair form and an out-of plane dipole moment. In contrast, a boat form has no out-of-plane dipole moment due to the alternating boron and nitrogen positions normal to the plane. Consequently, the chair form of surface-modified h-BN shows both in-plane and out-of-plane piezoelectric responses; while pristine h-BN and the boat form of decorated h-BN have only in-plane piezoelectric responses. These in-plane and out-of-plane piezoelectric responses of the modified h-BN are comparable to those in known three-dimensional piezoelectric materials. Such an engineered piezoelectric two-dimensional boron nitride monolayer can be a candidate material for various nano-electromechanical applications.
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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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