Absorption Spectra of CuGaSe2 and CuInSe2 Semiconducting Nanoclusters
KAUST DepartmentComputational Physics and Materials Science (CPMS)
Material Science and Engineering Program
Physical Science and Engineering (PSE) Division
Online Publication Date2015-09-21
Print Publication Date2015-10
Permanent link to this recordhttp://hdl.handle.net/10754/594242
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AbstractThe 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.
CitationMokkath 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.
SponsorsKing Abdullah University of Science and Technology
PublisherAmerican Chemical Society (ACS)