Monolayer diboron dinitride: Direct band-gap semiconductor with high absorption in the visible range

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dc.contributor.authorDemirci, Salih
dc.contributor.authorRad, Soheil Ershad
dc.contributor.authorKazak, Sahmurat
dc.contributor.authorNezir, Saffet
dc.contributor.authorJahangirov, Seymur
dc.date.accessioned2021-01-14T18:10:48Z
dc.date.available2021-01-14T18:10:48Z
dc.date.issued2020
dc.departmentKKÜ
dc.descriptionJahangirov, Seymur/0000-0002-0548-4820; Demirci, Salih/0000-0002-1272-9603; Ershad Rad, Soheil/0000-0001-8947-9625
dc.description.abstractWe predict a two-dimensional monolayer polymorph of boron nitride in an orthorhombic structure (o-B2N2) using first-principles calculations. Structural optimization, phonon dispersion, and molecular dynamics calculations show that o-B2N2 is thermally and dynamically stable. o-B2N2 is a semiconductor with a direct band gap of 1.70 eV according to calculations based on hybrid functionals. The structure has high optical absorption in the visible range in the armchair direction while low absorption in the zigzag direction. This anisotropy is also present in electronic and mechanical properties. The in-plane stiffness of o-B2N2 is very close to that of hexagonal boron nitride. The diatomic building blocks of this structure hint at its possible synthesis from precursors having B-B and N-N bonds.en_US
dc.description.sponsorshipScientific and Technological Research Council of Turkey (TUBITAK)Turkiye Bilimsel ve Teknolojik Arastirma Kurumu (TUBITAK) [118F097]; Turkish Academy of Sciences-Outstanding Young Scientists Award Program (TUBA-GEBIP)Turkish Academy of Sciences; National Center for High Performance Computing of Turkey (UHeM)Istanbul Technical University [5003622015]en_US
dc.description.sponsorshipThis work was supported by the Scientific and Technological Research Council of Turkey (TUBITAK) under Project No. 118F097. S.J. acknowledges support from the Turkish Academy of Sciences-Outstanding Young Scientists Award Program (TUBA-GEBIP). Part of the computational resources is provided by the National Center for High Performance Computing of Turkey (UHeM) under Grant No. 5003622015. S.D. thanks UNAM, National Nanotechnology Research Center at Bilkent University for the hospitality.en_US
dc.identifier.citationclosedAccessen_US
dc.identifier.doi10.1103/PhysRevB.101.125408
dc.identifier.issn2469-9950
dc.identifier.issn2469-9969
dc.identifier.issue12en_US
dc.identifier.urihttps://doi.org/10.1103/PhysRevB.101.125408
dc.identifier.urihttps://hdl.handle.net/20.500.12587/12778
dc.identifier.volume101en_US
dc.identifier.wosWOS:000518534400009
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.language.isoen
dc.publisherAMER PHYSICAL SOCen_US
dc.relation.ispartofPHYSICAL REVIEW B
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.titleMonolayer diboron dinitride: Direct band-gap semiconductor with high absorption in the visible rangeen_US
dc.typeArticle

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