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Energy Filtering in Doping Modulated Nanoengineered Thermoelectric Materials: A Monte Carlo Simulation Approach
Pankaj Priyadarshi, Vassilios Vargiamidis, Neophytos Neophytou
Using Monte Carlo electronic transport simulations, coupled self-consistently with the Poisson equation for electrostatics, we explore the thermoelectric power factor of nanoengine…
The role of electronic bandstructure shape in improving the thermoelectric power factor of complex materials
Patrizio Graziosi, Neophytos Neophytou
The large variety of complex electronic structure materials and their alloys, offer highly promising directions for improvements in thermoelectric (TE) power factors (PF). Their el…
Electronic transport computation in thermoelectric materials: From ab initio scattering rates to nanostructures
Neophytos Neophytou, Pankaj Priyadarshi, Zhen Li +1
Over the last two decades a plethora of new thermoelectric materials, their alloys, and their nanostructures were synthesized. The ZT figure of merit, which quantifies the thermoel…
Electron and Hole Mobility of SnO2 from Full-Band Electron-Phonon and Ionized Impurity Scattering Computations
Zhen Li, Patrizio Graziosi, Neophytos Neophytou
Mobility is a key parameter for SnO2, which is extensively studied as a practical transparent oxide n-type semiconductor. In experiments, the mobility of electrons in bulk SnO2 sin…
ElecTra Code: Full-Band Electronic Transport Properties of Materials
Patrizio Graziosi, Zhen Li, Neophytos Neophytou
This paper introduces ElecTra, an open-source code which solves the linearized Boltzmann transport equation in the relaxation time approximation for charge carriers in a full-band…
Bipolar conduction asymmetries lead to ultra-high thermoelectric power factor
Patrizio Graziosi, Zhen Li, Neophytos Neophytou
Low band gap thermoelectric materials suffer from bipolar effects at high temperatures, with increased electronic thermal conductivity and reduced Seebeck coefficient, leading to r…