Absorption Spectra of CuGaSe2 and CuInSe2 Semiconducting Nanoclusters

Junais Habeeb Mokkath, Nirpendra Singh, Udo Schwingenschlögl

Research output: Contribution to journalArticlepeer-review

4 Scopus citations

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.
Original languageEnglish (US)
Pages (from-to)22732-22736
Number of pages5
JournalThe Journal of Physical Chemistry C
Volume119
Issue number39
DOIs
StatePublished - Sep 21 2015

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