Electron and Phonon Transport Study in the SIGE Nanowires

This paper intends to study the electron and phonon transport in the SiGe nanowires using first principles simulations. Density functional theory (DFT) as well as the Boltzmann transport equation(BTE) were employed to evaluate the electric conductivity and the See beck coefficient of the semiconductor nanowires. While the density functional perturbation theory (DFPT) was employed to calculate the thermal conductivity due to phonon transport, hence the thermoelectric figure of merit (ZT) can be predicted accurately. We varied the proportion of the Si and Ge compositions in the molecular structure and found that the 1nm Si0.25Ge0.75nanowire has the highest ZT at 0.82. Index Terms - first principles, density functional theory, Boltzmann transport equation, thermoelectric figure of merit.