基于第一性原理的氮化铝电子迁移率研究

Aluminum nitride is a promising ultra-wide bandgap semiconductor for optoelectronics and power electronics. However, its practical applications have been limited by challenges with doping and achieving high electrical conductivity. Recent advances in crystal quality and defect control have led to improvements in experimentally measured mobilities. In this work, we apply first-principles calculations to determine the upper limits of the electron mobility in AlN as a function of temperature, doping, and crystallographic orientation. We account for the combined effects of electron scattering by phonons and ionized impurity to model doped systems and examine both full and partial ionization conditions. Our results show that the piezoelectric interaction from the long-range component of the acoustic modes is the dominant source of electron–phonon scattering at room temperature. Ionized-impurity scattering starts to dominate scattering at dopant concentrations above 1016 cm−3, reducing the m