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Effect of electron-phonon scattering, pressure and alloying on the thermoelectric performance of TmCu$_3$Ch$_4$ (Tm=V, Nb, Ta; Ch=S, Se, Te)

The demand for green energy increases day by day due to environmental concern and thermoelectric (TE) materials are one of the eco-friendly energy resources. Few authors reported high TE performance in TmCu$_3$Ch$_4$, reaching the figure of merit (ZT) above 2 at 1000K, from first-principles calculations neglecting electron-phonon scattering, spin-orbit coupling effect (SOC), and energy-dependent carrier lifetime. Here, thermoelectric transport properties of TmCu$_3$Ch$_4$ are reinvestigated through considering these parameters, and significant discrepancies are found. The ZT of p-type TaCu$_3$Te$_4$ can reach ~3 at 1000K among these compounds due to its low lattice thermal conductivity ($κ_l$) (0.38 W m-1 K-1). Interestingly, the value of $κ_l$ is reduced to 0.17 W m-1 K-1 through 1 GPa pressure while the power factor is slightly improved due to bandgap reduction, leading to an extraordinary ZT~5.5 at 1000K. Although the substitution of Se causes a slight reduction of $κ_l$ to ~0.3 W m-1 K-1, the power factor is reduced significantly due to the dramatic reduction of DOS near Fermi level, which leads to lower the Seebeck coefficient largely and increase electrical conductivity slightly.