TY - JOUR
T1 - Exceptional Thermoelectric Properties of Layered GeAs2
AU - Wang, Fancy Qian
AU - Guo, Yaguang
AU - Wang, Qian
AU - Kawazoe, Yoshiyuki
AU - Jena, Puru
N1 - Funding Information:
This work is partially supported by grants from the National Natural Science Foundation of China (NSFC-51471004), and the National Key Research and Development Program of China (Grant 2016YFE0127300). P.J. acknowledges support by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering, under Award #DE-FG02-96ER45579. The authors thank the crew of the Center for Computational Materials Science, the Institute for Materials Research, Tohoku University (Japan), for their continuous support of the HITACHI SR16000 supercomputing facility.
Publisher Copyright:
© 2017 American Chemical Society.
PY - 2017/11/14
Y1 - 2017/11/14
N2 - Using semiclassical Boltzmann transport theory and density functional formalism, we have systematically studied the thermoelectric performance of layered GeAs2. The figure of merit, ZT value, of this layered structure is found to be 2.78 along the out-of-plane direction, with optimal carrier concentration at 800 K. Analysis of the charge density difference and phonon transport properties allows us to attribute such exceptional thermoelectric properties to strong interlayer interaction between the adjacent layers where quasicovalent bonding is responsible for the enhanced electrical conductivity, while the layered structure accounts for the suppressed lattice thermal conductivity. This study highlights the potential of layered crystals for highly efficient thermoelectric materials.
AB - Using semiclassical Boltzmann transport theory and density functional formalism, we have systematically studied the thermoelectric performance of layered GeAs2. The figure of merit, ZT value, of this layered structure is found to be 2.78 along the out-of-plane direction, with optimal carrier concentration at 800 K. Analysis of the charge density difference and phonon transport properties allows us to attribute such exceptional thermoelectric properties to strong interlayer interaction between the adjacent layers where quasicovalent bonding is responsible for the enhanced electrical conductivity, while the layered structure accounts for the suppressed lattice thermal conductivity. This study highlights the potential of layered crystals for highly efficient thermoelectric materials.
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U2 - 10.1021/acs.chemmater.7b03279
DO - 10.1021/acs.chemmater.7b03279
M3 - Article
AN - SCOPUS:85034045086
SN - 0897-4756
VL - 29
SP - 9300
EP - 9307
JO - Chemistry of Materials
JF - Chemistry of Materials
IS - 21
ER -