Strain-induced structural phase transition in GeN monolayer

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buir.contributor.authorAbboud, Mohammad
buir.contributor.authorÖzbey, D.H.
buir.contributor.authorEngin, Durgun
dc.citation.epage150793-7en_US
dc.citation.spage150793-1en_US
dc.citation.volumeNumber567en_US
dc.contributor.authorAbboud, Mohammad
dc.contributor.authorÖzbey, D.H.
dc.contributor.authorDurgun, Engin
dc.date.accessioned2022-01-26T10:26:00Z
dc.date.available2022-01-26T10:26:00Z
dc.date.issued2021-11-30
dc.departmentInstitute of Materials Science and Nanotechnology (UNAM)en_US
dc.description.abstractThe recent synthesis of SiP, SiAs, GeP, and GeAs monolayers has brought two-dimensional (2D) group IV–V systems into the limelight. To date, all the fabricated structures of this class belong to the C2/m space group which has a low structural symmetry, while the class could exist in more symmetric phases (i.e., P3m1 and P6m2). The realization of more symmetric phases can enhance the intrinsic properties of these materials and increase their potential field of usage. In this study, the possibility of a structural phase transition in GeN monolayer by application of mechanical strain is investigated. Based on ab initio simulations, we first confirm the stability of the GeN monolayer in all phases, then demonstrate how a large enough compressive strain (~%12) can transform C2/m into P3m1 phase. The results are interpreted by analyzing the geometry, bond order, electron localization functions, and net atomic charges of the structures. Upon transition into the P3m1 phase, tensile strength and in-plane stiffness double, while the compressive strength quadruples. On the other hand, the effect of the phase transition on the electronic properties is not substantial and similar band structure profiles with narrowed band gap are obtained. Our study provides insight on how to experimentally achieve the P3m1 phase of the GeN monolayer, which is in principle applicable to other group IV–V monolayers under suitable conditions involving the optimization of pressure, temperature, and impurity concentration. These unique features of the GeN monolayer render them ideal candidates for a variety of high technological nanoscale applications.en_US
dc.description.provenanceSubmitted by Samet Emre (samet.emre@bilkent.edu.tr) on 2022-01-26T10:26:00Z No. of bitstreams: 1 Strain-induced_structural_phase_transition_in_GeN_monolayer.pdf: 2624487 bytes, checksum: 65ff87a6e9893ddc87b5ae15d44e83ec (MD5)en
dc.description.provenanceMade available in DSpace on 2022-01-26T10:26:00Z (GMT). No. of bitstreams: 1 Strain-induced_structural_phase_transition_in_GeN_monolayer.pdf: 2624487 bytes, checksum: 65ff87a6e9893ddc87b5ae15d44e83ec (MD5) Previous issue date: 2021-11-30en
dc.embargo.release2023-11-30
dc.identifier.doi10.1016/j.apsusc.2021.150793en_US
dc.identifier.eissn1873-5584
dc.identifier.issn0169-4332
dc.identifier.urihttp://hdl.handle.net/11693/76792
dc.language.isoEnglishen_US
dc.publisherElsevier BVen_US
dc.relation.isversionofhttps://doi.org/10.1016/j.apsusc.2021.150793en_US
dc.source.titleApplied Surface Scienceen_US
dc.subject2D materialsen_US
dc.subjectPhase transitionen_US
dc.subjectStrain engineeringen_US
dc.subjectAb initioen_US
dc.titleStrain-induced structural phase transition in GeN monolayeren_US
dc.typeArticleen_US

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