Browsing by Author "Uchoyuk, Tevhide Ayca"

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    Editorial
    Citation - WoS: 4
    Citation - Scopus: 5
    Hydrogenated Amorphous Boron Nitride: A First Principles Study
    (Elsevier, 2018) Uchoyuk, Tevhide Ayca; Durandurdu, Murat
    The influence of hydrogenation on the atomic structure and electronic properties of amorphous boron nitride (alpha-BN) is investigated by using an ab-initio molecular dynamics technique. The structural evaluation of alpha-BN and the hydrogenated (alpha-BN:H) models with four different hydrogen concentrations reveals that although their short-range order is mainly similar to each other, hydrogenation yields some noticeable amendments on the local structure of alpha-BN. Hydrogenation suppresses the formation of twofold coordinated chain-like structures and tetragonal-like rings and leads to more sp(2) and even sp(3) hybridizations. It is also observed that the formation of N-H bonding is more favorable than that of the B-H bonding in the alpha-BN:H configurations. Furthermore hydrogenation is found to have an insignificant impact on the electronic structure of alpha-BN.