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Seminar | Materials Science Division

First-Principles Calculation of Electron Transport Properties

MSD Seminar

Abstract: Electron transport plays a pivotal role in the operation of electronic and photonic devices. Computation of electronic transport properties has been an important research direction for many decades. The conventional methods have been based on phenomenological models that mostly rely on experimental data for the calibration of the underlying fitting parameters. However, in this era of intriguing search for novel materials, predictive and parameter-free modeling of transport properties is of paramount importance.

In this talk, I will present some of my recent work on first-principles-based electron transport calculations in an emerging widebandgap material, β-Ga2O3. Density functional theory calculation of electronic structure, lattice dynamics, and electron-phonon interactions along with Boltzmann transport theory based calculation of transport coefficients enable the prediction of several essential properties, including the dominant mobility limiting mechanism, velocity-field curves, and impact ionization coefficients (IIC). I will focus on the development of a computational framework that helps bridge the atomistic interactions to the Boltzmann transport equation (BTE). For low-field transport, I will show the computation of the scattering rates from the electron-phonon interactions and using them in an in-house iterative BTE solver to predict mobility. On the other hand, for high-field transport, I will show how the microscopic interactions is utilized in an in-house full-band Monte Carlo simulator to predict velocity-field curves and IIC.

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