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    Absorption Spectra of CuGaSe2 and CuInSe2 Semiconducting Nanoclusters

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    Type
    Article
    Authors
    Mokkath, Junais Habeeb
    Singh, Nirpendra cc
    Schwingenschlögl, Udo cc
    KAUST Department
    Computational Physics and Materials Science (CPMS)
    Material Science and Engineering Program
    Physical Science and Engineering (PSE) Division
    Date
    2015-09-21
    Online Publication Date
    2015-09-21
    Print Publication Date
    2015-10
    Permanent link to this record
    http://hdl.handle.net/10754/594242
    
    Metadata
    Show full item record
    Abstract
    The structural and optical properties of the chalcopyrite CunGanSe2n and CunInnSe2n nanoclusters (n = 2, 4, 6, and 8) are investigated as a function of the size using a combination of basin-hopping global optimization and time-dependent density functional theory. Although the lowest energy structures are found to show almost random geometries, the band gaps and absorption spectra still are subject to systematic blue shifts for decreasing cluster size in the case of CunGanSe2n, indicating strong electron confinement. The applicability of the nanoclusters in photovoltaics is discussed. © 2015 American Chemical Society.
    Citation
    Mokkath JH, Singh N, Schwingenschlögl U (2015) Absorption Spectra of CuGaSe 2 and CuInSe 2 Semiconducting Nanoclusters . The Journal of Physical Chemistry C 119: 22732–22736. Available: http://dx.doi.org/10.1021/acs.jpcc.5b07350.
    Sponsors
    King Abdullah University of Science and Technology
    Publisher
    American Chemical Society (ACS)
    Journal
    The Journal of Physical Chemistry C
    DOI
    10.1021/acs.jpcc.5b07350
    ae974a485f413a2113503eed53cd6c53
    10.1021/acs.jpcc.5b07350
    Scopus Count
    Collections
    Articles; Physical Science and Engineering (PSE) Division; Material Science and Engineering Program; Computational Physics and Materials Science (CPMS)

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