Dresden 2026 – scientific programme
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HL: Fachverband Halbleiterphysik
HL 37: Nitrides II – Designed properties and LED
HL 37.1: Talk
Thursday, March 12, 2026, 09:30–09:45, POT/0006
Designing Visible-Spectrum Nitride Alloys from First Principles — •Jan M. Waack1,2, Michael Czerner1,2, and Christian Heiliger1,2 — 1Institut für theoretische Physik, Justus-Liebig-Universität Gießen, Germany — 2Center for Materials Research (LaMa), Justus-Liebig-Universität Gießen, Germany
Precise band-gap engineering across the full visible spectrum is essential for emerging applications such as integrated RGB LEDs. This tunability can be achieved through alloying narrow-band-gap materials like InN or ScN with wide-band-gap semiconductors such as GaN or AlN. Among these systems, random alloys including (In,Ga)N and (Al,Sc)N require advanced theoretical treatments–such as the coherent potential approximation (CPA) and special quasi-random structures (SQS)–to capture their configurational disorder accurately.
In this work, we combine first-principles density functional theory with efficient electronic-structure methods such as LDA-1/2 and the mBJ functional to provide a comprehensive dataset for both random and ordered alloy phases. We report key structural properties including lattice parameters and bond lengths as well as elastic constants, phonon modes, thermodynamic stability, and electronic characteristics such as band gaps and Bloch spectral functions. These results offer a robust theoretical foundation for experimental detection of ordering phenomena and for the rational design of nitride alloys with tailored optical and electronic properties.
Keywords: DFT; InGaN; AlScN; bandgap; KKR