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Here, we study the thermoelectric properties of topological semimetal CoSi inthe temperature range $300-800$ K by using combined experimental and densityfunctional theory (DFT) based methods. CoSi is synthesized using arc meltingtechnique and the Rietveld refinement gives the lattice parameters of a = b = c= 4.445 {\AA}. The measured values of Seebeck coefficient (S) shows thenon-monotonic behaviour in the studied temperature range with the value of$\sim-$81 $\mu$V/K at room temperature. The $|S|$ first increases till 560 K($\sim-$93 $\mu$V/K) and then decreases up to 800 K ($\sim-$84 $\mu$V/K)indicating the dominating n-type behaviour in the full temperature range. Theelectrical conductivity, $\sigma$ (thermal conductivity, $\kappa$) shows themonotonic decreasing (increasing) behaviour with the values of $\sim$5.2$\times10^{5}$ (12.1 W/m-K) and $\sim$3.6$\times 10^{5}$ (14.2 W/m-K)$\Omega^{-1}m^{-1}$ at 300 K and 800 K, respectively. The $\kappa$ exhibits thetemperature dependency as, $\kappa \propto T^{0.16}$. The DFT based Boltzmanntransport theory is used to understand these behaviour. The multi-band electronand hole pockets appear to be mainly responsible for deciding the temperaturedependent transport behaviour. Specifically, the decrease in the $|S|$ above560 K and change in the slope of $\sigma$ around 450 K are due to thecontribution of thermally generated charge carriers from the hole pockets. Thetemperature dependent relaxation time is computed which shows temperaturedependency of $1/T^{0.35}$. Present study suggests that electronicband-structure obtained from DFT provides reasonably good estimate of thetransport coefficients of CoSi in the high temperature region of $300-800$ K.

Experimental and computational approaches to study the high temperature thermoelectric properties of novel topological semimetal CoSi