Thermoelectric properties of TcX2(X=S, Se, Te)
| Autor: | Lin Zhu, K.L. Yao, Xia Jiang |
|---|---|
| Rok vydání: | 2018 |
| Předmět: |
Materials science
Condensed matter physics Mechanical Engineering Doping Metals and Alloys 02 engineering and technology Power factor 021001 nanoscience & nanotechnology 01 natural sciences Power (physics) symbols.namesake Mechanics of Materials Seebeck coefficient 0103 physical sciences Boltzmann constant Thermoelectric effect Materials Chemistry symbols Density functional theory 010306 general physics 0210 nano-technology |
| Zdroj: | Journal of Alloys and Compounds. 764:505-511 |
| ISSN: | 0925-8388 |
| DOI: | 10.1016/j.jallcom.2018.06.119 |
| Popis: | We have studied the thermoelectric properties of TcX2(X = S, Se, Te) by combined first-principles density functional theory with Boltzmann transport approach. The results show that TcS2 and TcSe2 have high Seebeck coefficients within a reasonable doping level, and their Seebeck coefficients are all at the magnitude of 10−4V/K, however, the Seebeck coefficients of TcTe2 are always smaller than 2 × 10 − 4 V/K. The peak of Seebeck coefficient is uplifted as doping level decreases. The power factors have a promising value and can be greatly enhanced by p-type doping along all direction of TcS2, along x-direction of TcSe2, and along x- and y-direction of TcTe2, while by n-type doping for other directions. It finds that when the doping level is 1 × 1019cm−3 the peak of power factor appears along z-direction of TcS2 and x-direction of TcSe2, and when the doping level reaches 1 × 1020 cm−3 the power factors along x- and y-direction of TcS2 and x-direction of TcSe2 reach its peak, meanwhile, the peaks of power factor along the x- and y-direction of TcTe2 occur when the doping level is 1 × 1021cm−3. These results mean that we can optimize the Seebeck coefficients and power factor by proper doping, and TcX2(X = S, Se, Te) is candidate for thermoelectric application. |
| Databáze: | OpenAIRE |
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