TY - JOUR
T1 - Computational Prediction of High Thermoelectric Performance in Hole Doped Layered GeSe
AU - Hao, Shiqiang
AU - Shi, Fengyuan
AU - Dravid, Vinayak P.
AU - Kanatzidis, Mercouri G.
AU - Wolverton, Christopher
N1 - Funding Information:
This material is based upon work supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Award Number DE-SC0014520. Access of QUEST, the supercomputer resource facilities at Northwestern University, is acknowledged.
Publisher Copyright:
© 2016 American Chemical Society.
PY - 2016/5/10
Y1 - 2016/5/10
N2 - Thermoelectric materials enable direct conversion between thermal and electrical energy and provide a viable route for power generation and electric refrigeration. In this paper, we use first-principles based methods to predict a very high figure of merit (ZT) performance in hole doped GeSe crystals along the crystallographic b-axis, with maximum ZT ranging from 0.8 at 300 K to 2.5 at 800 K. This extremely high thermoelectric performance is due to a threefold synergy of properties in this material: (1) the exceptionally low lattice thermal conductivity in GeSe due to anharmonicity of vibrational modes, (2) the increased electrical conductivity due to hole doping and increased carrier concentration, and (3) an enhanced Seebeck coefficient via a multiband effect induced by hole doping. The predicted ZT results of hole-doped GeSe are higher than that of hole doped SnSe, which we have recently reported as having experimentally observed record-breaking thermoelectric efficiency. The overall ZT of hole doped GeSe crystals outperforms all current state-of-the-art thermoelectric materials, and this work provides an urgent computational materials prediction that is in need of experimental testing.
AB - Thermoelectric materials enable direct conversion between thermal and electrical energy and provide a viable route for power generation and electric refrigeration. In this paper, we use first-principles based methods to predict a very high figure of merit (ZT) performance in hole doped GeSe crystals along the crystallographic b-axis, with maximum ZT ranging from 0.8 at 300 K to 2.5 at 800 K. This extremely high thermoelectric performance is due to a threefold synergy of properties in this material: (1) the exceptionally low lattice thermal conductivity in GeSe due to anharmonicity of vibrational modes, (2) the increased electrical conductivity due to hole doping and increased carrier concentration, and (3) an enhanced Seebeck coefficient via a multiband effect induced by hole doping. The predicted ZT results of hole-doped GeSe are higher than that of hole doped SnSe, which we have recently reported as having experimentally observed record-breaking thermoelectric efficiency. The overall ZT of hole doped GeSe crystals outperforms all current state-of-the-art thermoelectric materials, and this work provides an urgent computational materials prediction that is in need of experimental testing.
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U2 - 10.1021/acs.chemmater.6b01164
DO - 10.1021/acs.chemmater.6b01164
M3 - Article
AN - SCOPUS:84969706139
VL - 28
SP - 3218
EP - 3226
JO - Chemistry of Materials
JF - Chemistry of Materials
SN - 0897-4756
IS - 9
ER -