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LaOBiPbS$_3$ is a kind of pnictogen-dichalcogenide layered compounds, whichhave recently been experimentally investigated as thermoelectric materialsowing to their low thermal conductivity and high controllability of constituentelements. However, thermoelectric performance of LaOBiPbS$_3$ is at present notvery high and that of its analogous compounds remains to be unknown. In thisstudy, we theoretically investigate thermoelectric properties of 24 possiblevariations of the constituent elements in LaOBiPbS$_3$ from the viewpoint ofthe electronic structure. We find that some compounds can have much betterthermoelectric performance than LaOBiPbS$_3$; in particular, LaOSbPbSe$_3$ ispredicted to have a power factor five times as large as that of LaOBiPbS$_3$.Here, the choice of the pnictogen atom (As, Sb, and Bi), of which thelow-energy conduction bands mainly consist, correlates with the calculatedpower factor and the dimensionless figure of merit, $ZT$. Such correlationcomes from the fact that the low-dimensionality of the electronic structure,which enhances the density of states near the band edge, strongly depends onthe pnictogen atom through, e.g., the strength of the spin-orbit coupling.Moreover, hybridization of the wave functions in the pnictogen-dichalcogenidelayer and those in the rock-salt layer plays a key role in gap opening, andthus is important for achieving high thermoelectric performance. InLaOSbPbSe$_3$, such hybridization also pushes up the conduction band bottom,which enhances the density of states near the band edge and thus the powerfactor.

First-principles study of LaOPbBiS$_3$ and its analogous compounds as thermoelectric materials