|About this Abstract
||2017 TMS Annual Meeting & Exhibition
||Computational Materials Discovery and Optimization – From Bulk to Materials Interfaces and 2D Materials
||Bridging Semi-classical and Ab Initio Descriptions of Electronic Transport in Semiconductors
||Alireza Faghaninia, Michael Sullivan, Derreko Becker-Ricketts, Cynthia Lo
|On-Site Speaker (Planned)
Accurate models for electron and hole transport are necessary for the calculation of microscopic properties that dictate macroscopic behavior in degenerate semiconductors. We propose to bridge the quantum-classical divide by 1: Reformulating the model parameters in the semi-classical elastic scattering rate expressions to use band structure and density of states information calculated ab initio, without reliance on experimental data for model fitting, and 2. Explicitly considering the inelastic electron-phonon interactions. First, we demonstrate the validity of our model, AMSET (ab initio model for calculation of Mobility and Seebeck coefficient using Boltzmann Transport equation), on a variety of compound n-type and p-type semiconductors. Next, we show how AMSET enables us to identify the most promising transparent conducting oxides, based on high-throughput screening. Finally, we explore the limitations of the semi-classical Boltzmann transport equation in the case of barium stannate, which can be prepared with extremely high charge carrier densities.
||Definite: None Selected