Phonon-assisted carrier transport and indirect optical absorption of cubic boron nitride from first-principles

Inquiring the isotopically engineered carrier transport in polar materials remains an open question. Herein, the phonon-limited drift carrier mobility of single-crystal cubic boron nitride is presented using first-principles calculations. Natural c-BN has the predicted electron mobility of 1230 and 760 cm2/V s by solving the iterative Boltzmann transport equation and self-energy relaxation time approximation, respectively. The hole mobility under the Boltzmann transport equation and self-energy relaxation time approximation is 193 and 105 cm2/Vs, respectively. Subsequently, the electron and hole mobilities at the stable isotope levels of boron and nitride are predicted, and nitride isotopes are found to be more effective than boron for carrier mobility. Those carrier mobilities further decrease with increasing temperature due to the strengthened electron–phonon interactions. Moreover, the phonon-assisted indirect optical absorption of c-BN is investigated by considering the contribution of phonons to the indirect electronic inter-band transitions. The predicted imaginary part of the dielectric function is in better agreement with previous experiments. This work aims to understand the role of phonons in determining the carrier mobility and indirect optical absorption of c-BN.