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We present a first-principles framework to extract deformation potentials inSilicon based on density-functional theory (DFT) and density-functionalperturbation theory (DFPT). We compute the electronic band structures, phonondispersion relations, and electron-phonon matrix elements to extractdeformation potentials for acoustic and optical phonons for all possibleprocesses. The matrix elements clearly show the separation between intra- andinter-valley scattering in the conduction band, and quantify the strength ofthe scattering events in the degenerate bands of the valence band. We then usean advanced numerical Boltzmann transport equation (BTE) simulator that couplesDFT electronic structures and energy/momentum-dependent scattering rates tocompute the transport properties for electrons and holes. By incorporatingionized impurity scattering as well, we calculate the n-type and p-typemobility versus carrier density and make comparisons to experiments, indicatingexcellent agreement. The fact that the method we present uses well-establishedtheoretical tools and requires the extraction of only a limited number ofmatrix elements, makes it generally computationally very attractive, especiallyfor semiconductors with a large unit cell and lower symmetry.

Deformation potential extraction and computationally efficient mobility calculations in silicon from first principles