Dresden 2020 – scientific programme
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HL: Fachverband Halbleiterphysik
HL 30: Poster I
HL 30.17: Poster
Tuesday, March 17, 2020, 13:30–15:45, P3
Ab Initio investigations on the accuracy of the band offset in GaAs/AlGaAs heterojunction — •Felix Scholler1, Jonas F. Schäfer-Richarz1,2, Philipp Risius1,2, and Christian Heiliger1,2 — 1Institut für theoretische Physik, Justus-Liebig-Universität Gießen, Heinrich-Buff-Ring 16, 35392 Gießen — 2Zentrum für Materialforschung (LaMa), Justus-Liebig-Universität Gießen, Heinrich-Buff-Ring 16, 35392 Gießen
The prediction of materials properties for optimized material development requires an exact calculation of the band structure. A characteristic feature of the band structure of heterojunctions is the band offset. We want to assess the accuracy with which the Korringa Kohn Rostoker (KKR) method, which is a Green’s functions based Density Functional Theory method, can predict the band offset of GaAs/AlGaAs heterojunctions. This system has been extensively studied experimentally, but theoretical treatment is challenging since a correct description of the alloy AlGaAs must be provided. Here, we treat AlGaAs with the Coherent Potential Approximation (CPA). Our results showcase the power of the KKR and the CPA for a simple materials system. Comparing the calculated values with experimental results allows us to assess the accuracy with which band offsets can be calculated not only for AlGaAs/GaAs heterojunctions, but also for other semiconductor junctions.