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MM: Fachverband Metall- und Materialphysik

MM 50: Topical Session: Interface-dominated phenomena - Thermodynamics and Microstructure Evolution

MM 50.3: Vortrag

Donnerstag, 19. März 2020, 11:00–11:15, IFW A

Thermodynamics, atomic and electronic structure of pristine and doped wurtzite ZnO(0001) inversion domain boundaries — •Jochen Rohrer and Karsten Albe — Institut für Materialwissenschaft, Fachbereich Materialwissenschaft, Technische Universität Darmstadt, Germany

ZnO bicrystal samples with (0001)||(0001) and (0001)|(0001) inversion domain boundaries (IDB) show strong variations in conductivity with respect to strain which is attributed to a modulation of the barrier height of the electric potential [1]. In this contribution, we aim at gaining atomistic insight into this phenomena using electronic-structure calculations coupled to thermodynamic analysis.

In particular, we present a comprehensive study on prisinte and doped IDBs considering a large variety of structurally and chemically different model geometries. Despite the lack of inversion symmetry we compute individual grain boundary excess energies by an appropriate choice of model geometries. These models contain one IDB and additional surfaces whose excess is calculated separately and then subtracted. For thermodynamically favoured systems we then investigate electronic structure and repsonse to applied strain in detail.

[1] P. Keil et al., Adv. Mater. 30, 1705573 (2018).