Absorption Spectra of CuGaSe2 and CuInSe2 Semiconducting Nanoclusters

Junais Habeeb Mokkath; Nirpendra Singh; U. Schwingenschlögl

doi:10.1021/acs.jpcc.5b07350

Absorption Spectra of CuGaSe₂ and CuInSe₂ Semiconducting Nanoclusters

Junais Habeeb Mokkath
, Nirpendra Singh
, U. Schwingenschlögl

Physics

King Abdullah University of Science and Technology

Research output: Contribution to journal › Article › peer-review

5 Scopus citations

Abstract

The structural and optical properties of the chalcopyrite Cu_nGa_nSe_2n and Cu_nIn_nSe_2n 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 Cu_nGa_nSe_2n, indicating strong electron confinement. The applicability of the nanoclusters in photovoltaics is discussed.

Original language	British English
Pages (from-to)	22732-22736
Number of pages	5
Journal	Journal of Physical Chemistry C
Volume	119
Issue number	39
DOIs	https://doi.org/10.1021/acs.jpcc.5b07350
State	Published - 21 Sep 2015

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title = "Absorption Spectra of CuGaSe2 and CuInSe2 Semiconducting Nanoclusters",

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.",

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AU - Schwingenschlögl, U.

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AB - 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.

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