First-principle electronic properties of dilute-P AlNP deep ultraviolet semiconductor

Abstract

The electronic properties of dilute-P AlN1-xPx alloys are investigated by means of First-Principle Density Functional Theory (DFT) calculations, where the phosphorus (P) content is varied from 0% up to 6.25%. Band structure calculations indicate significant modifications of the electronic properties with the introduction of P-atoms, with the possibility of tuning the energy band gap from 6.19eV down to 4.32eV by inserting 6.25% P-content in the AlN-based system. The carrier effective masses and lattice parameters (a and c) were analyzed, and a large bowing parameter of b = 28.3 ± 0.5 eV was found. Moreover, our findings suggest a potential pathway to engineer the valence band crossover between the crystal-field split-off (CH) band and the heavy hole (HH) band by inserting low amounts of P-content (∼1-2%) into the AlN1-xPx alloy. Thus, the dilute-P AlN1-xPx alloys may serve as potential candidates for implementation as the active region material for dominant transverse electric (TE) polarization for deep-UV emitting devices.