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Through a combined first-principles and Boltzmann transport theory, wesystematically investigate the thermal and electrical transport properties ofthe unexplored ternary quasi two-dimensional KMgSb system of KMgX (X = P, As,Sb, and Bi) family. Herein, the transport properties of KMgSb under theapplication of hydrostatic pressure and alloy engineering are reported. At acarrier concentration of $\sim8\times10^{19}~\mathrm{cm^{-3}}$, the figure ofmerit zT ($\sim0.75$) for both the $n$-type and $p$-type of KMgSb closelymatched, making it an attractive option for engineering both legs of athermoelectric device using the same material. This is particularly desirablefor high-performance thermoelectric applications. Furthermore, the zT valueincreases as pressure decreases, further enhancing its potential for use inthermoelectric devices. In the case of substitutional doping (replacing 50 \%Sb by Bi atom), we observed $\sim49~\%$ (in-plane) increase in the peakthermoelectric figure of merit (zT). The maximum zT value obtained after alloyengineering is $\sim1.45$ at 900~K temperature. Hydrostatic pressure isobserved to be a great tool to tune the lattice thermal conductivity($\kappa_L$). We observed that the negative pressure-like effects could beachieved by chemically doping bigger-size atoms, especially when $\kappa_L$ isa property under investigation. Through our computational investigation, weexplain that hydrostatic pressure and alloy engineering may improvethermoelectric performance dramatically.

Effect of hydrostatic pressure and alloying on thermoelectric properties of van der Waals solid KMgSb: An \textit{ab-initio} study