Fig. 7
From: Insights into the design of thermoelectric Mg3Sb2 and its analogs by combining theory and experiment
a The conduction band alignments in Mg3Sb2−xBix (x = 0, 1, and 2) solid solutions by the TB-mBJ method with SOC.113 It should be noted that the three conduction band minima are located at different k points (i.e., CB1, K, and Г). The band alignment is calculated by aligning the Mg-1s core levels of different compounds. The valence band maximum of Mg3Sb2 at the Г point is set to 0 eV. b Conductivity effective mass versus Hall carrier concentration simulated from BoltzTraP for n-type Mg3Sb2−xBix.113 SOC and noSOC denote the cases with and without SOC, respectively. It is clear that SOC has a negligible effect on near-edge conduction bands in Mg3Sb2−xBix because the CBM is dominated by electronic states of the light element Mg (see Fig. 5a). Figure is adapted from ref. 113
