Citation: ZHAO Xiao-Chuan, SUN Bao-Zhen, HE Chao, MA Zu-Ju, LI Qiao-Hong, WU Ke-Chen. Thermoelectric Properties of the CuGaTe₂ Crystal from First-principles Calculations:the Role of Doping and Temperature[J]. Chinese Journal of Structural Chemistry, ;2014, 33(10): 1431-1435. shu

Thermoelectric Properties of the CuGaTe₂ Crystal from First-principles Calculations:the Role of Doping and Temperature

1.
a State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou 350002, China;
2.
b Graduate University of Chinese Academy of Sciences, Beijing 100049, China

Corresponding author: WU Ke-Chen,
Received Date: 25 March 2014
Available Online: 14 August 2014
Fund Project:

The thermoelectric properties of CuGaTe₂ crystal are investigated by using the first-principles method and semi-classical Boltzmann theory. We find that the electronic structure of CuGaTe₂ is favorable for p-type doping. The transport coefficients can be tuned by doping and changing the work temperature to yield an optimized thermoelectric performance. The optimal doping concentration is 2×10²⁰ cm^-3, in which the maximum ZT value can reach 1.65 at 900 K. The results suggest CuGaTe₂ might find promising applications as good thermoelectric materials, particularly at high temperature.
- thermoelectric material,
- p-type doping,
- density functional theory
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