Novel two-dimensional boron oxynitride predicted using the USPEX evolutionary algorithm
Захар И. ПоповEmanuel Institute of Biochemical Physics RAS, 4 Kosygin Street, Moscow 119334, Russian FederationKseniya A. TikhomirovaEmanuel Institute of Biochemical Physics RAS, 4 Kosygin Street, Moscow 119334, Russian FederationV. A. DeminEmanuel Institute of Biochemical Physics RAS, 4 Kosygin Street, Moscow 119334, Russian FederationSuman ChowdhurySkolkovo Institute of Science and Technology, Skolkovo Innovation Center, 3 Nobel Street, Moscow, 121025, Russian FederationArtem R. OganovSkolkovo Institute of Science and Technology, Skolkovo Innovation Center, 3 Nobel Street, Moscow, 121025, Russian FederationAlexander G. KvashninSkolkovo Institute of Science and Technology, Skolkovo Innovation Center, 3 Nobel Street, Moscow, 121025, Russian FederationDmitry G. KvashninEmanuel Institute of Biochemical Physics RAS, 4 Kosygin Street, Moscow 119334, Russian Federation
2021en
ABI
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phase, and our calculations demonstrate that it can form a bulk layered structure with an interlayer distance larger than that of pure h-BN. The optical characterization shows a redshift of the absorption spectrum compared with pure h-BN. Incorporation of oxygen into the structure of 2D BN during synthesis or oxidation can dramatically change the covalent network of h-BN while preserving its two-dimensionality and flatness, following the presence of local dipole moments which could improve the piezoelectric properties.
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