Berlin 2024 – scientific programme
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HL: Fachverband Halbleiterphysik
HL 36: Poster III
HL 36.57: Poster
Wednesday, March 20, 2024, 18:00–20:30, Poster E
Theoretical Study on the Cubic (In, Ga)N Random Alloy and Ordered Structures — •Christian Maas1,2, 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
Through variation in the composition x of indium gallium nitride InxGa1−xN, the band gap can be engineered over the full visible spectrum. By utilizing the cubic zincblende structure, the presence of polarization fields can be avoided intrinsically. Otherwise, these fields could have a negative impact on certain properties, for instance the efficiency of LEDs.
In general, (In,Ga)N is a random alloy, even though there are recent reports on an CuPt-type ordering at certain compositions. We apply the coherent potential approximation (CPA)[1] to describe the random alloy for any given composition. To properly predict the fundamental electronic band gap, we use the low computational cost LDA-1/2 method [2]. In this study, we present our results on structural and electronic properties such as stability, lattice parameter, band gap and phonon modes for the random alloy and certain ordered structures such as the CuPt-type ordering.
[1] C. Franz, M. Czerner, and C. Heiliger, Phys. Rev. B 88, 94421 (2013). https://doi.org/10.1103/PhysRevB.88.094421
[2] L. G. Ferreira, M. Marques, and L. K. Teles, Phys. Rev. B 78, 125116 (2008). https://doi.org/10.1103/PhysRevB.78.125116
Keywords: DFT; InGaN; (Ga,In)N; bandgap; CPA