TY - JOUR
T1 - Absorption Spectra of CuGaSe2 and CuInSe2 Semiconducting Nanoclusters
AU - Mokkath, Junais Habeeb
AU - Singh, Nirpendra
AU - Schwingenschlögl, U.
N1 - Publisher Copyright:
© 2015 American Chemical Society.
PY - 2015/9/21
Y1 - 2015/9/21
N2 - 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.
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.
UR - http://www.scopus.com/inward/record.url?scp=84942815003&partnerID=8YFLogxK
U2 - 10.1021/acs.jpcc.5b07350
DO - 10.1021/acs.jpcc.5b07350
M3 - Article
AN - SCOPUS:84942815003
SN - 1932-7447
VL - 119
SP - 22732
EP - 22736
JO - Journal of Physical Chemistry C
JF - Journal of Physical Chemistry C
IS - 39
ER -
