First-principles Monte Carlo simulation of transport in Si

Abstract

We have constructed a unique Monte Carlo simulator incorporating the full band structure of the semiconductor, a realistic phonon spectrum and anisotropic electron-phonon scattering rates generated by ab initio electron-phonon matrix elements. Our computational model provides us with a rigorous test of our ability to formulate and calculate semiclassical transport properties based on fundamental physical principles. By treating the relevant scattering mechanisms with a greater degree of sophistication, we have drastically reduced the number of adjustable parameters and thereby hope to gain some measure of confidence in the calculated high-energy tail of the distribution function.