Liangmo Mei

A study of the vibrational and thermoelectric properties of silicon type I and II clathrates

First principles calculations are employed to investigate both type I and II silicon clathrates. The phonon and infrared spectra of both types of clathrate are obtained. We find a localized vibrational mode of Si46 whose frequency is 375.0u2002cm−1, where the vibration in the mode localizes in the hexagonal chain. The heat capacity of both clathrates is the same as that of the diamond phase Si (d-Si). When the temperature is lower than 100 K, the Debye temperatures of the clathrates are higher than that of d-Si; however, the Debye temperatures of both clathrates at high temperature (>100u2002K) are lower than that of the d-Si. The mean free paths (λ) and thermal conductivities (κ) of the clathrates are larger than those of d-Si at low temperature. The Seebeck coefficients (S) of the clathrates are higher than that of d-Si in the temperature interval 300–1000 K; however, both clathrates exhibit a lower value of σ/τ when compared to the d-Si.

Effects of fluorine doping on thermoelectric properties of Sr0.61Ba0.39Nb2O6 ceramics

The thermoelectric properties of Sr0.61Ba0.39Nb2O6 ceramics, doped with different contents of fluorine at the oxygen sites, were investigated in the temperature range of 323 to 1073 K. The electrical resistivity is reduced significantly after fluorine doping. However, the magnitudes of electrical resistivity, Seebeck coefficient (S), and slope of S at high temperatures (dS/dT) vary non-monotonically with increasing doping contents, indicating that doped fluorine ions not only act as electron donors, but also influence band structure. The lattice thermal conductivity decreases when fluorine ions are slightly doped, and increases with increasing fluorine content because of the increasing average grain size. The thermoelectric performance is enhanced by slight fluorine doping due to the increase of the power factor and the reduction of thermal conductivity. The thermoelectric figure of merit reaches maximum value (0.21 at 1073 K) in the Sr0.61Ba0.39Nb2O5.95F0.05 sample.

Enhanced Thermoelectric Response of Ca0.96Dy0.02Re0.02MnO3 Ceramics (Re = La, Nd, Sm) at High Temperature

Perovskite-type Ca0.98Dy0.02MnO3, Ca0.96Dy0.04MnO3, and Ca0.96Dy0.02 Re0.02MnO3 (Rexa0=xa0La, Nd, Sm) were prepared by solid-state reaction, and their thermoelectric properties were evaluated between 300 and 1000xa0K. All were single-phase, with an orthorhombic structure, and had metal-like temperature dependence of resistivity and Seebeck coefficient. The second doping element, Rexa0=xa0La, Nd, or Sm, introduced a larger carrier concentration, leading to a decrease in both resistivity and Seebeck coefficient. This contributed to lower thermal conductivity by introducing a second element into the system. The highest figure of merit, 0.20, was obtained for Rexa0=xa0La at 973xa0K; this was an increase of almost 100% compared with Ca0.98Dy0.02MnO3 at the same temperature.

Influence of rare-earth elements doping on thermoelectric properties of Ca{sub 0.98}Dy{sub 0.02}MnO{sub 3} at high temperature

Ca{sub 0.98}Dy{sub 0.02}MnO{sub 3} and Ca{sub 0.96}Dy{sub 0.02}Re{sub 0.02}MnO{sub 3} (Re=La, Pr, Sm, Eu, Ho, and Yb) have been synthesized by the solid state reaction method. Samples with relative densities all over 96% have been obtained. Thermoelectric properties are evaluated between 300 and 1000 K. The electrical resistivity shows a typical metal-like conductivity behavior, and at high temperature, 973 K, decreases from 36.1 mΩ cm for Ca{sub 0.98}Dy{sub 0.02}MnO{sub 3} to 8.6 mΩ cm for Ca{sub 0.96}Dy{sub 0.02}Yb{sub 0.02}MnO{sub 3}. Both the absolute values of Seebeck coefficient and thermal conductivity are reduced by the introduction of second rare-earth element. The highest power factor of 415 μW/(K{sup 2}m) is obtained for Ca{sub 0.96}Dy{sub 0.02}Yb{sub 0.02}MnO{sub 3} sample, resulting in the highest dimensionless figure of merit (ZT) 0.25 at 973 K. This value shows an improvement of 144% compared with that of Ca{sub 0.98}Dy{sub 0.02}MnO{sub 3} ceramics at the same temperature. - Graphical abstract: The Ca{sub 0.96}Dy{sub 0.02}Re{sub 0.02}MnO{sub 3} (Re=La, Pr, …, Yb) were prepared by solid state reaction. Highest ZT value obtained is 0.25 at 973 K for Re=Yb, which shows 144% improvement compared with Ca{sub 0.98}Dy{sub 0.02}MnO{sub 3}. - Highlights: • Ca{sub 0.96}Dy{sub 0.02}Re{sub 0.02}MnO{sub 3} (Re=La, Pr, …,morexa0» Yb) are produced by solid state reaction. • Lowest resistivity is obtained due to the highest carrier mobility for Re=Yb. • Highest power factor obtained is 415 μW/(K{sup 2}m) at 973 K for Re=Yb. • Highest ZT value obtained is 0.25 at 973 K for Ca{sub 0.96}Dy{sub 0.02}Yb{sub 0.02}MnO{sub 3} sample.«xa0less