Absorption Spectra of CuGaSe2 and CuInSe2 Semiconducting Nanoclusters
Type
ArticleKAUST Department
Computational Physics and Materials Science (CPMS)Material Science and Engineering Program
Physical Science and Engineering (PSE) Division
Date
2015-09-21Online Publication Date
2015-09-21Print Publication Date
2015-10Permanent link to this record
http://hdl.handle.net/10754/594242
Metadata
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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 TechnologyPublisher
American Chemical Society (ACS)ae974a485f413a2113503eed53cd6c53
10.1021/acs.jpcc.5b07350