Native Defects and Extrinsic Dopants in Ultrawide Band Gap (III)BO₃ Compounds

New ultrawide band gap semiconductors are needed to push the limits of power electronic devices toward higher voltage and power. A recent computational search for n-type semiconductors identified a family of stable calcite-type group-III orthoborates with HSE06 calculated band gaps ranging from 4.8 to 7.8 eV. These (III)BO₃ materials are promising for vertical field-effect transistor devices with predicted Baliga figures of merit between 5,500 and 16,000 times that of n-type silicon and room-temperature thermal conductivities between 28 and 76 W/mK. To realize their full potential as semiconductors, the question of dopability remains. Using first-principles calculations, we investigate the formation energetics of native point defects and possibility for extrinsic doping of candidates from this family. In this presentation we will discuss the calculated intrinsic defect chemistry, evaluate the most-suitable extrinsic dopants, and explore the trends in the semiconductor properties across this family.