Abstract
The electronic structure and optoelectronic properties of Nb-doped β-Ga2O3 were investigated by using plane wave ultrasoft pseudopotential generalized gradient approximation +U (GGA + U) method based on density functional theory. Four supercell models, namely, Ga23O36Nb1, Ga32O48, Ga39O60Nb1, and Ga47O72Nb1, were constructed. Results show that the formation energy of the doped system is lower and has higher stability under Ga-rich conditions than in O-rich conditions. With the increment in Nb doping concentration, the formation energy and lattice constant gradually increase, the stability of the system gradually decreases, and the band gap of the system gradually narrows. As the doping concentration increase, the absorption intensity increases. Furthermore, the increasing doping concentration accelerates the separation of holes and electrons, prolongs the carrier lifetime, and enhances conductivity. These conclusions provide a certain theoretical basis for the wide application of β-Ga2O3.
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