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Effect of phosphorus doping positions on electronic transport properties in the sawtooth penta-graphene nanoribbon: First-principles insights
Can Tho Univ, Coll Nat Sci, 3-2 Rd, Can Tho City 94000, Vietnam..
Can Tho Univ, Coll Nat Sci, 3-2 Rd, Can Tho City 94000, Vietnam..
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.ORCID iD: 0000-0003-1231-9994
Can Tho Univ, Coll Nat Sci, 3-2 Rd, Can Tho City 94000, Vietnam..
2022 (English)In: Solid State Communications, ISSN 0038-1098, E-ISSN 1879-2766, Vol. 353, article id 114859Article in journal (Refereed) Published
Abstract [en]

The electronic structure and transport properties of sawtooth penta-graphene nanoribbon (SSPGNR) are systematically studied via doping phosphorus and varying the dopant positions. First-principles calculations based on the density functional theory in combination with nonequilibrium Green's functions are utilized. It is found that the semiconducting-metallic phase transition occurs due to heavy doping. The electronic occupation at Fermi level correspondingly varies with the dopant sites. The most dispersing bands are observed for two doped SSPGNRs, which represents the noticeable carrier contribution to the current. Depending on the type of carbon hybridization (sp(3 )or sp(2)) at doping sites, the overall pictures for current of remaining ribbons are classified into three categories: fluctuation, parabola-like and Ohm-like. The huge difference revealed by doping arises from different coupling between phosphorus atoms and the neighboring sp3/sp2 hybridized carbon ones, which is indicated by various spatial Bloch-states distributions. Our finding offers abilities to alter electric current-voltage features in PGNR-based electronic devices.

Place, publisher, year, edition, pages
Elsevier BV Elsevier, 2022. Vol. 353, article id 114859
Keywords [en]
First-principle, Penta-graphene nanoribbon, Current-voltage features, Dopant sites
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:uu:diva-481762DOI: 10.1016/j.ssc.2022.114859ISI: 000826807900002OAI: oai:DiVA.org:uu-481762DiVA, id: diva2:1687953
Available from: 2022-08-17 Created: 2022-08-17 Last updated: 2024-01-15Bibliographically approved

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Ahuja, Rajeev

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