DFT calculations of electronic and transport properties of substituted Mn4Si7

We show that the substitution of Pb for Si leads to a high value of the Seebeck coefficient. However the electrical conductivity is low for this material which makes it uninteresting for thermoelectric applications. By contrast, when introducing Bi, Sb, Te, Ru or Ir into pure Mn4Si7, a ZT value as high as eight times that of pure Mn4Si7 can be obtained.