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 . 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 . 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 .
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.
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