• Login
    View Item 
    •   Home
    • Research
    • Articles
    • View Item
    •   Home
    • Research
    • Articles
    • View Item
    JavaScript is disabled for your browser. Some features of this site may not work without it.

    Browse

    All of KAUSTCommunitiesIssue DateSubmit DateThis CollectionIssue DateSubmit Date

    My Account

    Login

    Quick Links

    Open Access PolicyORCID LibguidePlumX LibguideSubmit an Item

    Statistics

    Display statistics

    Influence of edge functionalization on electronic and optical properties of armchair phosphorene nanoribbons: a first-principles study

    • CSV
    • RefMan
    • EndNote
    • BibTex
    • RefWorks
    Thumbnail
    Name:
    Articlefile1.pdf
    Size:
    1.235Mb
    Format:
    PDF
    Description:
    Pre-print
    Download
    Type
    Article
    Authors
    Bhattacharyya, Pritam cc
    Chaudhari, Rupesh
    Alaal, Naresh
    Rana, Tushar
    Shukla, Alok cc
    KAUST Department
    Physical Science and Engineering (PSE) Division
    Date
    2020-04-20
    Permanent link to this record
    http://hdl.handle.net/10754/667548
    
    Metadata
    Show full item record
    Abstract
    In this work, we present a systematic first-principles density-functional theory based study of geometry, electronic structure, and optical properties of armchair phosphorene nanoribbons (APNRs), with the aim of understanding the influence of edge passivation. Ribbons of width ranging from 0.33 nm to 3.8 nm were considered, with their edges functionalized with the groups H, OH, F, Cl, S, and Se. The geometries of various APNRs were optimized, and the stability was checked by calculating their formation energies. Using the relaxed geometries, calculations of their band structure and optical properties were performed. Pristine APNRs, as expected, exhibit significant edge reconstruction, rendering them indirect band gap semiconductors, except for one width (N = 5, where N is the width parameter) for which a direct band gap is observed. The edge passivated APNRs are found to be direct band gap semiconductors, with the band gap at the Γ-point, for all the functional groups considered in this work. To obtain accurate estimates of band gaps, calculations were also performed using HSE06 hybrid functional for several APNRs. Our calculations reveal that functional groups have significant influence on the band gaps and optical properties of narrower APNRs. For wider passivated ribbons, with the increasing ribbon widths, the gaps converge to almost the same value, irrespective of the group. We also performed calculations including the spin–orbit coupling (SOC) for hydrogen passivated APNRs with N = 5 and 11. We found that SOC has no significant influence on the band structure of the studied APNRs. However, for the broader APNR, a lowering of peak intensities was observed in the optical absorption spectrum beyond 5 eV.
    Citation
    Bhattacharyya, P., Chaudhari, R., Alaal, N., Rana, T., & Shukla, A. (2020). Influence of edge functionalization on electronic and optical properties of armchair phosphorene nanoribbons: a first-principles study. Electronic Structure, 2(2), 025001. doi:10.1088/2516-1075/ab7e78
    Publisher
    IOP Publishing
    Journal
    Electronic Structure
    DOI
    10.1088/2516-1075/ab7e78
    arXiv
    1910.06863
    Additional Links
    https://iopscience.iop.org/article/10.1088/2516-1075/ab7e78
    http://arxiv.org/pdf/1910.06863
    ae974a485f413a2113503eed53cd6c53
    10.1088/2516-1075/ab7e78
    Scopus Count
    Collections
    Articles; Physical Science and Engineering (PSE) Division

    entitlement

     
    DSpace software copyright © 2002-2021  DuraSpace
    Quick Guide | Contact Us | KAUST University Library
    Open Repository is a service hosted by 
    Atmire NV
     

    Export search results

    The export option will allow you to export the current search results of the entered query to a file. Different formats are available for download. To export the items, click on the button corresponding with the preferred download format.

    By default, clicking on the export buttons will result in a download of the allowed maximum amount of items. For anonymous users the allowed maximum amount is 50 search results.

    To select a subset of the search results, click "Selective Export" button and make a selection of the items you want to export. The amount of items that can be exported at once is similarly restricted as the full export.

    After making a selection, click one of the export format buttons. The amount of items that will be exported is indicated in the bubble next to export format.