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dc.contributor.authorBolat, Suleyman
dc.contributor.authorDurandurdu, Murat
dc.date.accessioned2022-02-27T09:57:11Z
dc.date.available2022-02-27T09:57:11Z
dc.date.issued2021en_US
dc.identifier.issn0022-3093
dc.identifier.issn1873-4812
dc.identifier.urihttps //doi.org/10.1016/j.jnoncrysol.2021.121006
dc.identifier.urihttps://hdl.handle.net/20.500.12573/1191
dc.descriptionMD acknowledges financial support from the Abdullah Gul University Support Foundation.en_US
dc.description.abstractWe generate a structural model of amorphous boron phosphide (BP) by quenching the melt via ab initio molecular dynamics calculations and compare it structurally and electrically with the crystal. We find that both phases of BP have a significantly different short-range order. Namely, the amorphous network presents strong chemical disorder and structural defects. P-atoms form only undercoordinated defects while B atoms present both undercoordinated and overcoordinated defects. The mean coordination number of B and P atoms is 4.17 and 3.69, correspondingly. Some of overcoordinated B atoms with chemical disorder yield the formation of pentagonal-pyramid-like motifs and a cage-like B10 cluster in the amorphous network. About 13 % volume expansion is observed by amorphization, probably due to the low-coordinated structural defects. The amorphous configuration is semiconductor as in the crystal but has a smaller energy band gap.en_US
dc.description.sponsorshipAbdullah Gul University Appeared in source as:Abdullah Gul University Support Foundationen_US
dc.language.isoengen_US
dc.publisherELSEVIERRADARWEG 29, 1043 NX AMSTERDAM, NETHERLANDSen_US
dc.relation.isversionof10.1016/j.jnoncrysol.2021.121006en_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectAmorphousen_US
dc.subjectBoron phosphideen_US
dc.subjectChemical disorderen_US
dc.subjectAb initioen_US
dc.titleAmorphous boron phosphide: An ab initio investigationen_US
dc.typearticleen_US
dc.contributor.departmentAGÜ, Mühendislik Fakültesi, Malzeme Bilimi ve Nanoteknoloji Mühendisliği Bölümüen_US
dc.contributor.institutionauthorDurandurdu, Murat
dc.identifier.volumeVolume 570en_US
dc.relation.journalJOURNAL OF NON-CRYSTALLINE SOLIDSen_US
dc.relation.publicationcategoryMakale - Uluslararası - Editör Denetimli Dergien_US


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