Revealing the Nitridation Effects on GaN Surface by First-Principles Calculation and X-Ray/Ultraviolet Photoemission Spectroscopy

In this paper, we report a systematic study of the nitridation effects on GaN surface by first-principles calculations and X-ray/ultraviolet photoemission spectroscopy (XPS/UPS). According to the calculated electronic structures, two surface bands (i.e., the upper band and the lower band) can be seen within the bandgap for the typical surface configurations that may occur in the experimental condition as a result of surface reconstruction. By the deployment of sufficient nitridation, the energy positions of the lower band are modified toward the valence band by ~1 eV, resulting in the overlapping of the lower surface band with the valence band. Meanwhile, the upper surface band is also modified toward the valence band, but by a smaller amount. The modification to the positions of the surface bands is furthermore manifested by XPS/UPS spectra characterization performed on GaN sample that underwent surface treatment with low-energy remote N2 plasma. The theoretical and experimental results insightfully proclaim the nitridation effects on material properties at atomic level, and support a surface-state ionization model for the GaN band-edge (3.4 eV) emission in metal-AlGaN/GaN Schottky-on-heterojunction diode under forward bias.