Ultrahigh power factors in P-type 1T-ZrX (X = S, Se) single layers.

The thermoelectric performances of 1T-ZrX (X = S and Se) single layers were investigated using a combination of density functional calculations and semi-classical Boltzmann transport theory. Because of the high hole mobilities at 300 K, ultrahigh power factors (PF=Sσ) were found in the P-type compounds; these values were ∼ 11.95 and ∼13.