In pursuit of barrierless transition metal dichalcogenides lateral heterojunctions

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buir.contributor.authorGülseren, Oğuz
dc.citation.epage295202-7en_US
dc.citation.issueNumber29en_US
dc.citation.spage295202-1en_US
dc.citation.volumeNumber29en_US
dc.contributor.authorAierken, Y.en_US
dc.contributor.authorSevik, C.en_US
dc.contributor.authorGülseren, Oğuzen_US
dc.contributor.authorPeeters, F. M.en_US
dc.contributor.authorÇakir, D.en_US
dc.date.accessioned2019-02-21T16:03:36Z
dc.date.available2019-02-21T16:03:36Z
dc.date.issued2018en_US
dc.departmentDepartment of Physicsen_US
dc.description.abstractThere is an increasing need to understand interfaces between two-dimensional materials to realize an energy efficient boundary with low contact resistance and small heat dissipation. In this respect, we investigated the impact of charge and substitutional atom doping on the electronic transport properties of the hybrid metallic-semiconducting lateral junctions, formed between metallic (1T and 1Td) and semiconducting (1H) phases of MoS2 by means of first-principles and non-equilibrium Green function formalism based calculations. Our results clearly revealed the strong influence of the type of interface and crystallographic orientation of the metallic phase on the transport properties of these systems. The Schottky barrier height, which is the dominant mechanism for contact resistance, was found to be as large as 0.63 eV and 1.19 eV for holes and electrons, respectively. We found that armchair interfaces are more conductive as compared to zigzag termination due to the presence of the metallic Mo zigzag chains that are directed along the transport direction. In order to manipulate these barrier heights we investigated the influence of electron doping of the metallic part (i.e. 1Td-MoS2). We observed that the Fermi level of the hybrid system moves towards the conduction band of semiconducting 1H-MoS2 due to filling of 4d-orbital of metallic MoS2, and thus the Schottky barrier for electrons decreases considerably. Besides electron doping, we also investigated the effect of substitutional doping of metallic MoS2 by replacing Mo atoms with either Re or Ta. Due to its valency, Re (Ta) behaves as a donor (acceptor) and reduces the Schottky barrier for electrons (holes). Since Re and Ta based transition metal dichalcogenides crystallize in either the 1Td or 1T phase, substitutional doping with these atom favors the stabilization of the 1Td phase of MoS2. Co-doping of hybrid structure results in an electronic structure, which facilities easy dissociation of excitons created in the 1H part.
dc.description.provenanceMade available in DSpace on 2019-02-21T16:03:36Z (GMT). No. of bitstreams: 1 Bilkent-research-paper.pdf: 222869 bytes, checksum: 842af2b9bd649e7f548593affdbafbb3 (MD5) Previous issue date: 2018en
dc.description.sponsorshipThis work was supported by the bilateral project between the The Scientific and Technological Research Council of Turkey (TUBITAK) and FWO-Flanders, Flemish Science Foundation (FWO-Vl) and the Methusalem foundation of the Flemish government. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TRGrid e-Infrastructure), and HPC infrastructure of the University of Antwerp (CalcUA) a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules foundation. We acknowledge the support from TUBITAK (Grant No. 115F024).
dc.identifier.doi10.1088/1361-6528/aac17d
dc.identifier.issn0957-4484
dc.identifier.urihttp://hdl.handle.net/11693/50119
dc.language.isoEnglish
dc.publisherInstitute of Physics Publishing
dc.relation.isversionofhttps://doi.org/10.1088/1361-6528/aac17d
dc.relation.projectHercules Foundation: 115F024 - Universiteit Antwerpen
dc.source.titleNanotechnologyen_US
dc.subjectfirst-principles calculationsen_US
dc.subjectMetal-semiconductor interfaceen_US
dc.subjectMoS2en_US
dc.subjectSchottky barrieren_US
dc.titleIn pursuit of barrierless transition metal dichalcogenides lateral heterojunctionsen_US
dc.typeArticleen_US

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