Strain engineering of electronic and optical properties of monolayer diboron dinitride

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buir.contributor.authorDemirci, Salih
buir.contributor.authorRad, Soheil Ershad
buir.contributor.authorJahangirov, Seymur
buir.contributor.orcidDemirci, Salih|0000-0002-1272-9603
buir.contributor.orcidRad, Soheil Ershad|0000-0001-8947-9625
buir.contributor.orcidJahangirov, Seymur|0000-0002-0548-4820
dc.citation.epage205432-8en_US
dc.citation.issueNumber205432en_US
dc.citation.spage205432-1en_US
dc.citation.volumeNumber104en_US
dc.contributor.authorDemirci, Salih
dc.contributor.authorRad, Soheil Ershad
dc.contributor.authorJahangirov, Seymur
dc.date.accessioned2022-02-14T11:50:43Z
dc.date.available2022-02-14T11:50:43Z
dc.date.issued2021-11-29
dc.departmentInstitute of Materials Science and Nanotechnology (UNAM)en_US
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.en_US
dc.description.provenanceSubmitted by Burcu Böke (tburcu@bilkent.edu.tr) on 2022-02-14T11:50:43Z No. of bitstreams: 1 Strain_engineering_of_electronic_and_optical_properties_of_monolayer_diboron_dinitride.pdf: 1262623 bytes, checksum: 752a2115687f43bf16c329996d0960c1 (MD5)en
dc.description.provenanceMade available in DSpace on 2022-02-14T11:50:43Z (GMT). No. of bitstreams: 1 Strain_engineering_of_electronic_and_optical_properties_of_monolayer_diboron_dinitride.pdf: 1262623 bytes, checksum: 752a2115687f43bf16c329996d0960c1 (MD5) Previous issue date: 2021-11-29en
dc.identifier.doi10.1103/PhysRevB.104.205432en_US
dc.identifier.eissn1550-235X
dc.identifier.issn1098-0121
dc.identifier.urihttp://hdl.handle.net/11693/77329
dc.language.isoEnglishen_US
dc.publisherAmerican Physical Societyen_US
dc.relation.isversionofhttps://doi.org/10.1103/PhysRevB.104.205432en_US
dc.source.titlePhysical Review Ben_US
dc.subjectElectronic structureen_US
dc.subjectOptoelectronicsen_US
dc.subject2-dimensional systemsen_US
dc.subjectSemiconductorsen_US
dc.subjectDensity functional theoryen_US
dc.titleStrain engineering of electronic and optical properties of monolayer diboron dinitrideen_US
dc.typeArticleen_US

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