Show simple item record

dc.contributor.authorBhattacharyya, Pritam
dc.contributor.authorChaudhari, Rupesh
dc.contributor.authorAlaal, Naresh
dc.contributor.authorRana, Tushar
dc.contributor.authorShukla, Alok
dc.date.accessioned2021-02-22T06:30:11Z
dc.date.available2021-02-22T06:30:11Z
dc.date.issued2020-04-20
dc.identifier.citationBhattacharyya, 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
dc.identifier.issn2516-1075
dc.identifier.doi10.1088/2516-1075/ab7e78
dc.identifier.urihttp://hdl.handle.net/10754/667548
dc.description.abstractIn 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.
dc.publisherIOP Publishing
dc.relation.urlhttps://iopscience.iop.org/article/10.1088/2516-1075/ab7e78
dc.relation.urlhttp://arxiv.org/pdf/1910.06863
dc.rightsThis is an author-created, un-copyedited version of an article accepted for publication/published in Electronic Structure. IOP Publishing Ltd is not responsible for any errors or omissions in this version of the manuscript or any version derived from it. The Version of Record is available online at http://doi.org/10.1088/2516-1075/ab7e78
dc.titleInfluence of edge functionalization on electronic and optical properties of armchair phosphorene nanoribbons: a first-principles study
dc.typeArticle
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.identifier.journalElectronic Structure
dc.eprint.versionPre-print
dc.contributor.institutionDepartment of Physics, Indian Institute of Technology Bombay, Powai, Mumbai 400076, India
dc.contributor.institutionDepartment of Physics and Nanotechnology, SRM Institute of Science and Technology, SRM Nagar, Kattankulathur-603203, Tamil Nadu, India
dc.identifier.volume2
dc.identifier.issue2
dc.identifier.pages025001
dc.identifier.arxivid1910.06863
kaust.personAlaal, Naresh
refterms.dateFOA2021-02-22T06:30:44Z


Files in this item

Thumbnail
Name:
Articlefile1.pdf
Size:
1.235Mb
Format:
PDF
Description:
Pre-print

This item appears in the following Collection(s)

Show simple item record