Tuning electronic properties of monolayer hexagonal boron phosphide with group III-IV-V dopants

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buir.contributor.authorDurgun, Engin
dc.citation.epage4592en_US
dc.citation.issueNumber8en_US
dc.citation.spage4583en_US
dc.citation.volumeNumber121en_US
dc.contributor.authorOnat, B.en_US
dc.contributor.authorHallioglu, L.en_US
dc.contributor.authorIpek, S.en_US
dc.contributor.authorDurgun, Enginen_US
dc.date.accessioned2018-04-12T11:09:13Z
dc.date.available2018-04-12T11:09:13Z
dc.date.issued2017-02en_US
dc.departmentInstitute of Materials Science and Nanotechnology (UNAM)en_US
dc.description.abstractAn extensive study on doping of two-dimensional (2D) hexagonal boron phosphide (h-BP) which is a direct band gap semiconductor was performed by using ab initio methods based on spin-polarized density functional theory. The interaction of group III-IV-V elements with h-BP is explored, considering both adsorption and substitution cases, and the resulting structural and electronic properties are examined. The variation of adsorption (substitution) energies and band gap values are systematically analyzed and trends are identified. Upon adsorption, the most of the elements bound on top of P atom forming dumbbell geometry which generates characteristic spin-polarized impurity states. The substitution of B or P by group III-IV-V elements can produce extra electrons/holes which lead to n-type and p-type doping for adequate cases. Additionally, doping can further generate impurity resonant states. Functionalization of h-BP with adatoms can tune the electronic structure and would be useful for nanoelectronic applications in low-dimensions.en_US
dc.identifier.doi10.1021/acs.jpcc.6b10334en_US
dc.identifier.issn1932-7447
dc.identifier.urihttp://hdl.handle.net/11693/37301
dc.language.isoEnglishen_US
dc.publisherAmerican Chemical Societyen_US
dc.relation.isversionofhttps://doi.org/10.1021/acs.jpcc.6b10334en_US
dc.source.titleJournal of Physical Chemistry Cen_US
dc.subjectAdsorptionen_US
dc.subjectDensity functional theoryen_US
dc.subjectElectronic propertiesen_US
dc.subjectElectronic structureen_US
dc.subjectEnergy gapen_US
dc.subjectSemiconductor dopingen_US
dc.subjectSpin polarizationen_US
dc.subjectAb initio methoden_US
dc.subjectDirect band gap semiconductorsen_US
dc.subjectFunctionalizationsen_US
dc.subjectN-type and p-type dopingen_US
dc.subjectNanoelectronic applicationsen_US
dc.subjectSpin-polarized density functional theoryen_US
dc.subjectStructural and electronic propertiesen_US
dc.subjectTwo Dimensional (2 D)en_US
dc.subjectIII-V semiconductorsen_US
dc.titleTuning electronic properties of monolayer hexagonal boron phosphide with group III-IV-V dopantsen_US
dc.typeArticleen_US
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