Figure 4: Predominance of p-typeness in TaIrGe across the allowed chemical stability field. | Nature Communications

Figure 4: Predominance of p-typeness in TaIrGe across the allowed chemical stability field.

From: Design and discovery of a novel half-Heusler transparent hole conductor made of all-metallic heavy elements

Figure 4

(a) Equilibrium Fermi level relative to VBM and (b) intrinsic hole carrier concentration due to intrinsic defects (see e.g. Figure 3). The simulation takes over an initial temperature of 1,200 K, then quenches to room temperature. The excess chemical potential of Ge (ΔμGe) used in defect calculation is determined by the formation enthalpy of TaIrGe ΔHf(TaIrGe)=−0.75 eV per atom, ΔμTa and ΔμIr. The competing phases are shown in Supplementary Table 2.

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