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dc.contributor.authorÜçhöyük, Tevhide Ayça
dc.contributor.authorDurandurdu, Murat
dc.date.accessioned2019-06-12T08:08:00Z
dc.date.available2019-06-12T08:08:00Z
dc.date.issued2018en_US
dc.identifier.otherdoi.org/10.1016/j.jnoncrysol.2018.08.021
dc.identifier.urihttp://acikerisim.agu.edu.tr/xmlui/handle/20.500.12573/12
dc.description.abstractThe influence of hydrogenation on the atomic structure and electronic properties of amorphous boron nitride (?-BN) is investigated by using an ab-initio molecular dynamics technique. The structural evaluation of ?-BN and the hydrogenated (?-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 a-BN. Hydrogenation suppresses the formation of twofold coordinated chain-like structures and tetragonal-like rings and leads to more sp2 and even sp3 hybridizations. It is also observed that the formation of NH bonding is more favorable than that of the BH bonding in the ?-BN:H configurations. Furthermore hydrogenation is found to have an insignificant impact on the electronic structure of ?-BN.en_US
dc.language.isoengen_US
dc.publisherElsevieren_US
dc.relation.ispartofseriesJournal of Non-Crystalline Solids;Volume 502, 15 December 2018, Pages 159-163
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subjectAmorphousen_US
dc.subjectBoron nitrideen_US
dc.subjectHydrogenationen_US
dc.titleHydrogenated amorphous boron nitride: A first principles studyen_US
dc.typearticleen_US
dc.contributor.departmentAGÜ, Mühendislik Fakültesi, Malzeme Bilimi ve Nanoteknoloji Mühendisliği Bölümüen_US
dc.contributor.institutionauthor
dc.identifier.doi10.1016/j.jnoncrysol.2018.08.021
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US


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