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Atomic and electronic structure of wurtzite ZnO(0001) inversion domain boundaries

Thursday (27.09.2018)
16:00 - 16:15 S1/03 - 223
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In polycrystalline ZnO, mechanical stress can lead to a change in conductivity that varies by orders of magnitudes [1,2]. These variations are attributed to a modulation of the height of potential barriers present at the grain boundaries of the ceramic [3]. In a recent work, simpler ZnO bicrystal structures with (0001)|(0001) and (000-1)|(000-1) orientations (inversion domain boundaries, IDB) have been synthesized and the modulation of electrostatic potential barriers has been reported [4]. In order to establish a more profound understanding of this behaviour, a detailed characterization of the atomic structure and electronic properties of such IDBs by means of first-principles methods will be valuable. However, so far only a few atomistic models have been investigated [5].

In this work we comprehensively study ZnO(0001) IDB by means of density functional theory calculations. We first construct and optimize all possible phase-pure high-symmetry (1x1) and (2x2) IDB models. For the lowest-energy configurations we then study the thermodynamic stability in terms of GB energies and further investigate electronic properties. Finally the influence of various dopants is also addressed.

[1] R. Baraki, N. Novak, T. Frömling, T. Granzow, J. Rödel, Appl. Phys. Lett. 105, 111604 (2014).

[2] N. Raidl, P. Supancic, R. Danzer, M. Hofstätter, Adv. Mater. 27, 2031 (2015).

[3] D. R. Clarke, J. Am. Ceram. Soc. 82, 485 (1999).

[4] P. Keil, M. Trapp, N. Novak, T. Frömling, H.-J. Kleebe and J. Rödel, Adv. Mater. 1705573 (2018).

[5] S. Li, H. Lei, Z. Wang, J. Chen and P. Ruterana, Phys. Status Solidi B 1700429 (2017).


Dr. Jochen Rohrer
Technische Universität Darmstadt
Additional Authors:
  • Prof. Dr. Karsten Albe
    Technische Universität Darmstadt