Transport coefficients in diamond from ab-initio calculations

By combining the Boltzmann transport equation with ab-initio electronic structure calculations, we obtain transport coefficients for boron-doped diamond. We find the temperature dependence of the resistivity and the hall coefficients in good agreement with experimental measurements. Doping in the samples is treated via the rigid band approximation and scattering is treated in the relaxation time approximation. In contrast to previous results, the acoustic phonon scattering is the dominating scattering mechanism for the considered doping range. At room temperature, we find the thermopower, S, in the range 1-1.6 mV/K and the power factor, S-2 sigma, in the range 0.004-0.16 mu W/cm K-2. (C) 2013 American Institute of Physics. [http://dx.doi.org/10.1063/1.4794062]