Figure 3

First principles calculations of enhancement factor in distribution of thermally active phonon modes and transport coefficients after doping from the band dispersions of pristine and Ga-doped Cu₂Te. Enhancement factor (shown by colored area plots) with respect to pristine Cu₂Te as a function of the Fermi energy in the (a) average number of conducting phonon modes per cross-sectional energy (M_ph) (b) Seebeck coefficient (S) (c) Electronic conductivity (σ) (d) Electronic thermal conductivity (κ) (e) electronic ZT (f) power factor (PF) after doping of 1, 3 and 5 atomic % Ga (shown in the legends). The magnitude of M_ph, S, σ, κ, ZT and PF for pristine Cu₂Te has been plotted (line plots with round markers) with their magnitudes represented in the secondary Y-axis for comparison. The absence of colored area regions for a particular plot (doping) essentially represents zero enhancement in that zone of Fermi energy. These distributions of modes and transport coefficients were calculated from the bandstructures of the corresponding crystals using the thermoelectric transport calculator tool LanTrap.