Carrier Transport in Cubic Boron Nitride: First-Principles and Semiempirical Models

We perform a study of the transport properties of cubic boron nitride at low to high electric fields based on calculations performed by density-functional theory and full-band ensemble Monte Carlo. The full band structure and the carrier-phonon scattering rates are computed from first principles using densityfunctional theory with a hybrid functional and density-functional perturbation theory, respectively. The results of these calculations are used in an ensemble Monte Carlo simulator to calculate the velocities, energies, and impact ionization coefficients in different crystallographic directions. In conjunction, we have also developed the form-factor parameters to recreate the full band structure based on the empirical pseudopotential method, which is less computationally expensive and more accessible. The results of the transport calculations performed using the two differently computed band structures are compared.