Regensburg 2019 – scientific programme

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 15: Symposium SYCO of the divisions MM (leading), O, CPP, KFM and DS continued as topical session: Mechanically controlled electrical conductivity of oxides (joint session MM/CPP/O)

CPP 15.4: Talk

Monday, April 1, 2019, 17:30–17:45, H46

Atomic and electronic structure of wurtzite ZnO(0001) inversion domain boundaries — •Jochen Rohrer and Karsten Albe — FG Materialmodellierung, FB Material- und Geowissenschaften, Technische Universität Darmstadt

In a recent work [1], variations of the conductivity of ZnO bicrystal samples with (0001)||(0001) and (0001)|(0001) orientations (inversion domain boundaries, IDB) due to the modulation of the potential barrier height at the IDB with respect to strain [2] has been demonstrated. In order to establish a more profound understanding of this behavior, a detailed characterization of the atomic structure and electronic properties of such IDBs by means of first-principles methods will be valuable. However, despite the structural and chemical variability of this system, only a few atomistic models have been in studied to date [3].

In this work we comprehensively study ZnO{0001} IDBs by means of density functional theory calculations. In particular, we construct a variety of structurally and chemically different phase-pure models and identify their thermodynamic stability within the allowed range of the O chemical potential. For stable models we investigate electronic properties and their response to strain. Finally we also study the role of various dopants, commonly added in experimental bicrystal samples.

[1] P. Keil et al., Adv. Mater. 30, 1705573 (2018). [2] D. R. Clarke, J. Am. Ceram. Soc. 82, 485 (1999). [3] S. Li et al., Phys. Status Solidi B 255, 1700429 (2017).