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

Here, we study the thermoelectric properties of topological semimetal CoSi in the temperature range $300-800$ K by using combined experimental and density functional theory (DFT) based methods. CoSi is synthesized using arc melting technique and the Rietveld refinement gives the lattice parameters of a = b = c = 4.445 Å. The measured values of Seebeck coefficient (S) shows the non-monotonic behaviour in the studied temperature range with the value of $\sim-$81 $μ$V/K at room temperature. The $|S|$ first increases till 560 K ($\sim-$93 $μ$V/K) and then decreases up to 800 K ($\sim-$84 $μ$V/K) indicating the dominating n-type behaviour in the full temperature range. The electrical conductivity, $σ$ (thermal conductivity, $κ$) shows the monotonic decreasing (increasing) behaviour with the values of $\sim$5.2$\times 10^{5}$ (12.1 W/m-K) and $\sim$3.6$\times 10^{5}$ (14.2 W/m-K) $Ω^{-1}m^{-1}$ at 300 K and 800 K, respectively. The $κ$ exhibits the temperature dependency as, $κ\propto T^{0.16}$. The DFT based Boltzmann transport theory is used to understand these behaviour. The multi-band electron and hole pockets appear to be mainly responsible for deciding the temperature dependent transport behaviour. Specifically, the decrease in the $|S|$ above 560 K and change in the slope of $σ$ around 450 K are due to the contribution of thermally generated charge carriers from the hole pockets. The temperature dependent relaxation time is computed which shows temperature dependency of $1/T^{0.35}$. Present study suggests that electronic band-structure obtained from DFT provides reasonably good estimate of the transport coefficients of CoSi in the high temperature region of $300-800$ K.