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Center for Nonlinear Studies |
First principles methods for calculating electronic and vibronic properties of materials have become central to understanding finite temperature electronic carrier transport. As methods further develop, we can perform more accurate and informative calculations towards understanding transport in complex materials. The ab initio Boltzmann transport equation (aiBTE) provides a powerful framework to determine carrier conductivities and mobilities while including a variety of carrier scattering mechanisms. In this talk, I will discuss our recent work in applying electron-phonon and electron-impurity calculations towards analyzing and designing semiconducting material transport properties. I will review the theory of finite temperature carrier transport with the aiBTE and the numerical methods used to determine electron-phonon matrix elements on ultra-dense wavevector grids by Wannier-Fourier interpolation. I will then cover our studies on (1) electron-phonon scattering and limited mobility in metal-halide double perovskites, (2) electron-phonon and electron-impurity scattering in engineering semiconductors, and (3) strain engineering of high hole mobility in gallium nitride by epitaxial lattice matching to II-IV nitride substrates. I will conclude by reviewing possible future research directions and improvements on current methodologies.
Host: Alexander White (T-1)