TY - JOUR
T1 - Silver Atom Off-Centering in Diamondoid Solid Solutions Causes Crystallographic Distortion and Suppresses Lattice Thermal Conductivity
AU - Xie, Hongyao
AU - Li, Zhi
AU - Liu, Yukun
AU - Zhang, Yinying
AU - Uher, Ctirad
AU - Dravid, Vinayak P.
AU - Wolverton, Christopher
AU - Kanatzidis, Mercouri G.
N1 - Publisher Copyright:
© 2023 American Chemical Society.
PY - 2023/2/8
Y1 - 2023/2/8
N2 - The class I-III-VI2 diamondoid compounds with tetrahedral bonding are important semiconductors widely applied in optoelectronics. Understanding their heat transport properties and developing an effective method to predict the diamondoid solid solutions’ thermal conductivity will help assess their impact as thermoelectrics. In this work, we investigated in detail the heat transport properties of CuGa1-xInxTe2 and Cu1-xAgxGaTe2 and found that in the Ag-alloyed solid solutions, the Ag atom off-centering effect results in crystallographic distortion and extra strong acoustic-optical phonon scattering and an extremely low lattice thermal conductivity. Moreover, we integrate the alloy scattering and the off-centering effect with the crystallographic distortion parameter to develop a modified Klemens model that predicts the thermal conductivity of diamondoid solid solutions. Finally, we demonstrate that Cu1-xAgxGaTe2 solid solutions are promising p-type thermoelectric materials, with a maximum ZT of 1.23 at 850 K for Cu0.58Ag0.4GaTe2
AB - The class I-III-VI2 diamondoid compounds with tetrahedral bonding are important semiconductors widely applied in optoelectronics. Understanding their heat transport properties and developing an effective method to predict the diamondoid solid solutions’ thermal conductivity will help assess their impact as thermoelectrics. In this work, we investigated in detail the heat transport properties of CuGa1-xInxTe2 and Cu1-xAgxGaTe2 and found that in the Ag-alloyed solid solutions, the Ag atom off-centering effect results in crystallographic distortion and extra strong acoustic-optical phonon scattering and an extremely low lattice thermal conductivity. Moreover, we integrate the alloy scattering and the off-centering effect with the crystallographic distortion parameter to develop a modified Klemens model that predicts the thermal conductivity of diamondoid solid solutions. Finally, we demonstrate that Cu1-xAgxGaTe2 solid solutions are promising p-type thermoelectric materials, with a maximum ZT of 1.23 at 850 K for Cu0.58Ag0.4GaTe2
UR - https://www.scopus.com/pages/publications/85147124856
U2 - 10.1021/jacs.2c13179
DO - 10.1021/jacs.2c13179
M3 - 文章
C2 - 36701174
AN - SCOPUS:85147124856
SN - 0002-7863
VL - 145
SP - 3211
EP - 3220
JO - Journal of the American Chemical Society
JF - Journal of the American Chemical Society
IS - 5
ER -