Understanding the Thermoelectric Properties of LaCoO$_{3}$ Compound (1606.01539v3)

Abstract: We present the thermoelectric (TE) properties of LaCoO$_{3}$ compound in the temperature range 300-600 K. The experimental value of Seebeck coefficient ($\alpha$) at 300 K is found to be $\sim$635 $\mu$V/K. The value of $\alpha$ decreases continuously with increase in temperature and reaches to $\sim$46 $\mu$V/K at $\sim$600 K. The electronic and TE properties of the compound have also been investigated by combining the \textit{ab-initio} electronic structures and Boltzmann transport calculations. LSDA plus Hubbard U (U= 2.75 eV) calculation on low spin configuration of the compound gives an energy gap of $\sim$0.5 eV, which is close to the experimentally reported energy gap. The effective mass of holes (\textit{m$^{*}_h$}) at $\Gamma$ point is nearly two times larger than the value of effective mass of electrons (\textit{m$^{*}_e$}) at FB point along the L and T directions, whereas the \textit{m$^{*}_e$} at FB point along the $\Gamma$ direction is nearly eight times larger than the value of \textit{m$^{*}_h$} at $\Gamma$ point along the FB direction. The large effective mass at FB point along the $\Gamma$ direction suggests that the TE property of this compound is mainly decided by the effective mass of the charge carriers in this direction. The calculated temperature dependent values of $\alpha$ are in fairly good agreement with experimental data in the temperature range 300-360 K, and above this temperature slight deviation is observed. The value of power factor (PF) for \textit{n}-type is $\sim$1.3 times larger the value of \textit{p}-type doped compound at 1100 K. The value of \textit{figure-of-merit} (\textit{ZT}) for \textit{n}-type doped compound is obtained $\sim$0.35 in the temperature range 600-1100 K, which suggests that with appropriate \textit{n}-type doping this compound can be used as a good TE material in the high temperature region.