Abstract
Because Bi2Te3 belongs to the most important thermoelectric materials, the successful exfoliation of a single quintuple layer has opened access to an interesting two-dimensional material. For this reason, we study the thermoelectric properties of single quintuple layer Bi2Te3 by considering both the electron and phonon transport. On the basis of first-principles density functional theory, the electronic and phononic contributions are calculated by solving Boltzmann transport equations. The dependence of the lattice thermal conductivity on the phonon mean free path is evaluated along with the contributions of the acoustic and optical branches. We find that the thermoelectric response is significantly better for p- than for n-doping. By optimizing the carrier concentration, at 300 K, a ZT value of 0.77 is achieved, which increases to 2.42 at 700 K.