Regensburg 2016 – wissenschaftliches Programm

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HL: Fachverband Halbleiterphysik

HL 91: Poster IIIb (Joint session of DS and HL, organized by HL)

HL 91.1: Poster

Donnerstag, 10. März 2016, 16:00–19:00, Poster A

Formation of polar oxide thin films and interfaces: Insights from ab initio simulations — •Marc Landmann, Eva Rauls, and Wolf Gero Schmidt — Theoretische Physik, Universität Paderborn, Warburg Straße 100, 33098 Paderborn

The layer quality of heteroepitaxial ZnO films widely suffers from the lack of suitable substrate materials. In order to reduce the defect density of ZnO films, caused by the substantial lattice mismatch with common substrates, the introduction of MgO buffer layers turned out to be beneficial. [1-3] In addition, the buffer-layer approach facilitates the polarity control of ZnO films due to the formation of metastable rock-salt interlayers in the MgO buffer layer [2] as well as the ZnO films itself [3].

Here, we have studied the growth process of polar ZnO films with and without inclusion of MgO buffer layers of varying thicknesses and morphologies by state-of-the-art density functional theory calculations. Our results provide new insights into the fundamental growth dynamics of ZnO and MgO thin films and interfaces as well as the driving forces behind surface polarity selection.

[1] M. W. Cho et al., Semicond. Sci. Technol. 20, 13 (2005) [2] H. Kato et al., Appl. Phys. Lett. 84, 4562 (2004) [3] H. T. Yuan et al., J. Cryst. Growth 312, 263 (2010)