Excited State Dynamics in 1D Thermoelectric Materials

Abstract

Here, nonadiabatic computations are used to study the thermoelectric effect and evaluate electron relaxation rates in lead telluride nanowires. κ_e = 1/τ_el is defined as the electron relaxation rate. It is directly connected to the thermoelectric figure of merit in a material. This work provides computational evidence in support of the proceeding hypothesis. The hypothesis is the electron relaxation rates will comply with the following band gap law: Ke = Aexp(-αΔE), where Ke is the electronic relaxation rate, A and α are constants, and ΔE is the energy difference between the initial and final states. This work reports results on PbTe (lead telluride) atomistic models doped with sodium and iodine that contain approximately 300 atoms in simulation cells with periodic boundary conditions.