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Ab-initio calculations of charge transport properties in materials withoutadjustable parameters have provided microscopic insights into electron-phononinteractions which govern charge transport properties. Other transportproperties such as the diffusion coefficient provide additional microscopicinformation and are readily accessible experimentally, but few ab-initiocalculations of these properties have been performed. Here, we reportfirst-principles calculations of the hot electron diffusion coefficient in Siand its dependence on electric field over temperatures from 77 -- 300 K. Whilequalitative agreement in trends such as anisotropy at high electric fields isobtained, the quantitative agreement that is routinely achieved for low-fieldmobility is lacking. We examine whether the discrepancy can be attributed to aninaccurate description of f-type intervalley scattering by computing themicrowave-frequency noise spectrum and piezoresistivity. These calculationsindicate that any error in the strength of f-type scattering is insufficient toexplain the diffusion coefficient discrepancies. Our findings suggest that themeasured diffusion coefficient is influenced by factors such as space chargeeffects which are not included in ab-initio calculations, impacting theinterpretation of this property in terms of charge transport processes.

Hot electron diffusion, microwave noise, and piezoresistivity in Si from first principles