Strain engineering of electronic and optical properties of monolayer diboron dinitride

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dc.authoridErshadrad, Soheil/0000-0001-8947-9625
dc.authoridJahangirov, Seymur/0000-0002-0548-4820
dc.authoridDemirci, Salih/0000-0002-1272-9603
dc.contributor.authorDemirci, Salih
dc.contributor.authorRad, Soheil Ershad
dc.contributor.authorJahangirov, Seymur
dc.date.accessioned2025-01-21T16:44:34Z
dc.date.available2025-01-21T16:44:34Z
dc.date.issued2021
dc.departmentKırıkkale Üniversitesi
dc.description.abstractWe studied the effect of strain engineering on the electronic, structural, mechanical, and optical properties of orthorhombic diboron dinitride (o-B2N2) through first-principles calculations. The 1.7-eV direct band gap observed in the unstrained o-B2N2 can be tuned up to 3 eV or down to 1 eV by applying 12% tensile strain in armchair and zigzag directions, respectively. Ultimate strain values of o-B2N2 were found to be comparable with that of graphene. Our calculations revealed that the partial alignment of the band edges with the redox potentials of water in pristine o-B2N2 can be tuned into a full alignment under the armchair and biaxial tensile strains. The anisotropic charge carrier mobility found in o-B2N2 prolongs the average lifetime of the carrier drift, creating a suitable condition for photoinduced catalytic reactions on its surface. Finally, we found that even in extreme straining regimes, the highly anisotropic optical absorption of o-B2N2 with strong absorption in the visible range is preserved. Having strong visible light absorption and prolonged carrier migration time, we propose that strain engineering is an effective route to tune the band gap energy and band alignment of o-B2N2 and turn this two-dimensional material into a promising photocatalyst for efficient hydrogen production from water splitting.
dc.description.sponsorshipScientific and Technological Research Council of Turkey (TuBITAK) [118F097]; Turkish Academy of Sciences-Outstanding Young Scientists Award Program (TuBA-GEBIP); National Center for High Performance Computing of Turkey (UHeM) [5003622015]
dc.description.sponsorshipThis work was supported by the Scientific and Technological Research Council of Turkey (TuBITAK) under ProjectNo. 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 Cen-ter at Bilkent University, for the hospitality. S.D. and S.E.R. contributed equally to this work.
dc.identifier.doi10.1103/PhysRevB.104.205432
dc.identifier.issn2469-9950
dc.identifier.issn2469-9969
dc.identifier.issue20
dc.identifier.urihttps://doi.org/10.1103/PhysRevB.104.205432
dc.identifier.urihttps://hdl.handle.net/20.500.12587/25488
dc.identifier.volume104
dc.identifier.wosWOS:000724482000008
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.language.isoen
dc.publisherAmer Physical Soc
dc.relation.ispartofPhysical Review B
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_20241229
dc.titleStrain engineering of electronic and optical properties of monolayer diboron dinitride
dc.typeArticle

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