M. Petrov, D. Holec[*], L. Lymperakis, and J. Neugebauer

InGaN alloys are used in the active region of optoelectronic devices in the green and blue region of the optical spectrum. However, the growth of these alloys suffers from In segregation effects and rather poor crystal quality.

ScN is a potential alternative to InN: Sc can be more efficiently incorporated (low vapour pressure) and results in lower lattice mismatch with respect to GaN. ScN is a semiconductor with an indirect band gap. Nevertheless, when ScN is alloyed with GaN it can become a direct band gap semiconductor with a wurtzite-like structure. It seems likely that the direct band gap can be tuned across the green wavelength region. In the present study the structural and electronic properties of ScN as well as the band alignment of ScN/GaN are investigated by means of first principles calculations.

[*] D. Holec, Department of Materials Science and Metallurgy, University of Cambridge, UK, and Department Metallkunde und Werkstoffpüfung, Montanuniverstät Leoben, Leoben, Austria