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Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
This journal is © The Royal Society of Chemistry 2014
Supporting Information - Band convergence in the non-cubic chalcopyrite compounds Cu2MGeSe4†
Wolfgang G. Zeier,∗a Hong Zhu,b Zachary M. Gibbs,a Gerbrand Ceder,b Wolfgang Tremel,c and G.
Jeffrey Snydera
Received Xth XXXXXXXXXX 20XX, Accepted Xth XXXXXXXXX 20XX
First published on the web Xth XXXXXXXXXX 200X
DOI: 10.1039/b000000x
1
Introduction
E − E V (eV)
0.5
Cu2 ZnGeSe4
0
−0.5
E − E V (eV)
0.5
Cu2 FeGeSe4
0
−0.5
G
† Electronic Supplementary Information (ESI) available: [details of any
supplementary information available should be included here]. See DOI:
10.1039/b000000x/
a Department of Material Science and Applied Physics, California Institute
of Technology, 1200 E California Blvd, Pasadena CA 99125, USA. E-mail:
[email protected]
b Department of Materials Science and Engineering, Massachusetts Institute
of Technology, 77 Massachusetts Avenue, Cambridge, MA 02139, USA
c Institut f¨
ur Anorganische und Analytische Chemie, Johannes GutenbergUniversity Mainz, Duesbergweg 10-14, 55099 Mainz, Germany
X
M
G
Z
R
A Z
G
Fig. 1 Calculated band structures of stannite-type Cu2 ZnGeSe4
(top) and kesterite-type Cu2 FeGeSe4 (bottom), showing the
different abnd configurations at the Gamma-point (G).
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