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Band engineering is an important mechanism to increase the thermopower ofthermoelectric materials by reconstructing the band structure near Fermi level.PbTe and SnTe are the most representative systems in which band engineeringwere achieved by various dopants. Starting with the elementary understanding ofthe band structures, we established the phase diagram for the band engineeringin p-type PbTe/SnTe by constructing an s-p bonding model. We show that theeffects of band tuning are mainly determined by an inherent parameter of dopingelement: the s orbital energy level. With the phase diagram, all the relatedexperimental observations can be consistently explained, moreover, undiscoveredeffective dopants become foreseeable. Our study discovers an applicablecriteria to pick up proper dopants from the periodic table directly, and theanalytical method can be adopted to more thermoelectric materials.

Establishing phase diagram for the band engineering in p-type PbTe/SnTe from elementary electronic structure understanding