of 3
Copyright WILEY-VCH Verlag GmbH & Co. KGaA, 69469 Weinheim, Germany, 2013.
Supporting Information
for
Adv. Funct. Mater.
,
DOI: 10.1002/adfm.201202571
Charge-Compensated Compound Defects in Ga-containing
Thermoelectric Skutterudites
Yuting Qiu, Lili Xi, Xun Shi,
* Pengfei Qiu, Wenqing Zhang,*
Lidong Chen, James R. Salvador
, Jung Y. Cho, Jihui Yang,
Yuan-chun Chien, Sinn-wen Chen, Yinglu Tang, and G. Jeffrey
Snyder*
Submitted to
1
Supporting information for
Charge-Compensated Compound Defects in Ga-containin
g Thermoelectric
Skutterudites
By
Yuting Qiu
,
Lili Xi, Xun Shi,
*
Pengfei Qiu,
Wenqing Zhang,
*
Lidong Chen, James R.
Salvador, Jung Y. Cho, Jihui Yang,
Yuan-chun Chien, Sinn-wen Chen, Yinglu Tang
and
G.
Jeffrey Snyder
*
[*]
Prof. Xun Shi, Wenqing Zhang, Lidong Chen
,
Dr.
Yuting Qiu, Lili Xi, Pengfei Qiu
State Key Laboratory of High Performance Ceramics a
nd Superfine Microstructure
Shanghai Institute of Ceramics, Chinese Academy of
Sciences, Shanghai 200050 (China)
E-mail: xshi@mail.sic.ac.cn, wqzhang@mail.sic.ac.cn
;
Dr. James R. Salvador, Jung Y. Cho
Chemical and Materials Systems Lab, General Motors
R&D Center
Warren, Michigan 48090 (USA)
Dr. Yuting Qiu
University of Chinese Academy of Sciences
Beijing 100049 (China)
Prof. Jihui Yang
Materials Science & Engineering Department, Univers
ity of Washington
Seattle, Washington 98195 (USA)
Prof. Sinn-wen Chen, Dr. Yuan-chun Chien
Department of Chemical Engineering, National Tsing
Hua University
Hsin-Chu 300 (Taiwan)
Dr. G. Jeffrey Snyder, Yinglu Tang
Department of Materials Science, California Institu
te of Technology
Pasadena, California 91125 (USA)
E-mail: jsnyder@caltech.edu
This supporting information includes:
Figure
S1
Submitted to
2
(a)
(b)
Figure S1 (a) Charge density distribution of the Ga
-substitution-induced unoccupied flat
and in Co
4
Sb
12-y
(Ga
Sb
)
y
system shows clearly a localized dangling bond pict
ure. (b)
Bonding picture in the charge-compensated system (G
a
VF
)
x
Co
4
Sb
12-x/2
(Ga
Sb
)
x/2
.