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In principle thermoelectricity is a viable route of converting waste heatinto electricity, but the commercialization of the technology is limited by itspresent efficiency. In quest of improved materials, utilizing an \textit{abinitio} approach, we report polytypism induced improved thermoelectricperformance in Li based Nowotny-Juza phases LiZn\textit{X} (\textit{X} = N, P,As, Sb, and Bi). In addition to LiZnSb, we find that cubic LiZnBi isenergetically more favorable than the hitherto explored hexagonal phase whereasthe hexagonal polytypes of cubic LiZnP, and LiZnAs are likely to be stabilizedby pressure -- hydrostatic pressure can be aided by internal pressure tofacilitate the phase transition. We find a pronounced impact of the polytypismon thermoelectric properties. We determine conservative estimates of the figureof merit and find that while power factor and figure of merit values areimproved in hexagonal phases, the values in cubic phases are still excellent.The \textit{ZT} values of cubic and hexagonal LiZnSb at 700 K are 1.27 and1.95, respectively. Other promising \textit{ZT} values at 700 K are 1.96 and1.49 of hexagonal LiZnP and LiZnAs, respectively, for \textit{n}-type doping.Overall, our findings proffers that the Nowotny-Juza phases are a new potentialclass of thermoelectric materials.

Polytypism at its best: improved thermoelectric performance in Li based Nowotony-Juza phases