Exploring the impact of van der Waals-corrected exchange-correlation functional on the physical properties of layered GeSe compound

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dc.contributor.authorKutluca, Abdullah
dc.contributor.authorDeligöz, Engin
dc.contributor.authorÖzışık, Hacı
dc.date.accessioned2024-05-02T08:14:20Z
dc.date.available2024-05-02T08:14:20Z
dc.date.issued2024
dc.departmentSabire Yazıcı Fen Edebiyat Fakültesi
dc.description.abstractWe have investigated the effects of weak interactions on structural, electronic properties with mechanical and dynamical stability on naturally layered alpha-, beta-, and gamma-phases of GeSe compound using first-principles calculations. The structural and elastic results indicated that Grimme method with Becke-Johnson damping function (DFT-D3 (BJ), takes into account the vdW-dispersion energy-correction, have more accuracy than the standard DFT-PBE. Our results show that the layered GeSe in considered phases have a relatively low mechanical property, indicating they are likely to have low thermal conductivity. The electronic band structures indicate that the considered phases are suitable for optoelectronic applications. Additionally, the phonon dispersion curves and phonon density of states indicate strong anharmonic interactions, which could contribute to high thermoelectric performance.
dc.identifier.doi10.1016/j.commatsci.2023.112745
dc.identifier.issn0927-0256
dc.identifier.issn1879-0801
dc.identifier.scopusqualityQ1
dc.identifier.urihttps:/dx.doi.org10.1016/j.commatsci.2023.112745
dc.identifier.urihttps://hdl.handle.net/20.500.12451/11749
dc.identifier.volume223en_US
dc.identifier.wosWOS:001136334100001
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier
dc.relation.ispartofComputational Materials Science
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/embargoedAccess
dc.subjectGeSe
dc.subjectDFT-D3(BJ)
dc.subjectAb Initio
dc.subjectMechanical properties
dc.subjectPhonon properties
dc.titleExploring the impact of van der Waals-corrected exchange-correlation functional on the physical properties of layered GeSe compound
dc.typeArticle

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