Absorption Spectra of CuGaSe2 and CuInSe2 Semiconducting Nanoclusters

Junais Habeeb Mokkath, Nirpendra Singh, U. Schwingenschlögl

Research output: Contribution to journalArticlepeer-review

4 Scopus citations


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.

Original languageBritish English
Pages (from-to)22732-22736
Number of pages5
JournalJournal of Physical Chemistry C
Issue number39
StatePublished - 21 Sep 2015


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