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Research Article

The Electronic Transport Channel Protection and Tuning in Real Space to Boost the Thermoelectric Performance of Mg3+δSb2-yBiy near Room Temperature

Table 1

First-principles calculation for Mg3Sb2-yBiy.

Band gap at Γ-CBM (eV)Band gap at Γ-K (eV)Effective mass at CBM (m0)Lattice constant (Å)Lattice constant (Å)Mg1-Mg2 distance (Å)

0.000.500.720.1394.5967.2763.770
0.500.390.680.1234.6257.3243.801
0.750.330.660.1144.6397.3443.817
1.000.280.640.1074.6447.3633.832
1.250.220.620.1024.6647.3873.847
1.500.170.610.0974.6817.4093.862
2.000.140.580.0834.7187.4533.891