First-principles study on structural, vibrational, elastic, piezoelectric, and electronic properties of the Janus BiXY (X= S, Se, Te and Y = F, Cl, Br, I) monolayers

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buir.contributor.authorVarjovi, Mirali Jahangirzadeh
buir.contributor.authorDurgun, Engin
buir.contributor.orcidVarjovi, Mirali Jahangirzadeh|0000-0002-7700-9973
buir.contributor.orcidDurgun, Engin|0000-0002-0639-5862
dc.citation.epage104001-12en_US
dc.citation.issueNumber104001en_US
dc.citation.spage104001-1en_US
dc.citation.volumeNumber5en_US
dc.contributor.authorVarjovi, Mirali Jahangirzadeh
dc.contributor.authorDurgun, Engin
dc.date.accessioned2022-02-15T07:55:31Z
dc.date.available2022-02-15T07:55:31Z
dc.date.issued2021-03-09
dc.departmentInstitute of Materials Science and Nanotechnology (UNAM)en_US
dc.departmentNanotechnology Research Center (NANOTAM)en_US
dc.description.abstractBroken inversion symmetry in atomic structure can lead to the emergence of specific functionalities at the nanoscale. Therefore, realizing 2D materials in Janus form is a growing field, which offers unique features and opportunities. In this paper, we investigate the structural, vibrational, elastic, piezoelectric, and electronic properties of Janus BiXY (X=S, Se, Te and Y=F, Cl, Br, I) monolayers based on first-principle methods. The structural optimization and vibrational frequency analysis reveal that all of the proposed structures are dynamically stable. Additionally, ab initio molecular dynamics simulations verify the thermal stability of these structures even at elevated temperatures. The mechanical response of the Janus BiXY crystals in the elastic regime is investigated in terms of in-plane stiffness and the Poisson ratio, and the obtained results ascertain their mechanical flexibility. The piezoelectric stress and strain coefficient analysis demonstrates the appearance of strong out-of-plane piezoelectricity, which is comparable with the Janus transition metal dichalcogenide monolayers. The calculated electronic band structures reveal that except for BiTeF, all Janus BiXY monolayers are indirect band gap semiconductors, and their energy band gaps span from the infrared to the visible part of the optical spectrum. Subsequently, large Rashba spin splitting is observed in electronic band structures when the spin-orbit coupling is included. The obtained results point out Janus 2D BiXY structures as promising materials for a wide range of applications in nanoscale piezoelectric and spintronics fields.en_US
dc.identifier.doi10.1103/PhysRevMaterials.5.104001en_US
dc.identifier.eissn2475-9953
dc.identifier.issn2469-9950
dc.identifier.urihttp://hdl.handle.net/11693/77355
dc.language.isoEnglishen_US
dc.publisherAmerican Physical Societyen_US
dc.relation.isversionofhttps://doi.org/10.1103/PhysRevMaterials.5.104001en_US
dc.source.titlePhysical Review Materialsen_US
dc.subjectAnderson localizationen_US
dc.subjectEdge statesen_US
dc.subjectTopological insulatorsen_US
dc.subjectDisordered systemsen_US
dc.titleFirst-principles study on structural, vibrational, elastic, piezoelectric, and electronic properties of the Janus BiXY (X= S, Se, Te and Y = F, Cl, Br, I) monolayersen_US
dc.typeArticleen_US

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Institute of Materials Science and Nanotechnology (UNAM)
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