Abstract
We have investigated Bi doping in the bulk and in a Σ = 13 tilt grain boundary in ZnO using ab-initio DFT-calculations. We obtain a negative segregation energy suggesting that bismuth accumulates in the grain boundary. The Bi-atom causes considerable atomic displacements in the grain boundary increasing the local Bi–O bond length and attracting an O-atom on the opposite side of the structural unit in the grain boundary. The results suggest the formation of a Bi–rich phase in the grain boundary. The Bi-atoms act as donors and the conduction electrons are quasi-localised in the grain boundary region.
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Carlsson, J.M., Domingos, H.S., Hellsing, B. et al. Electronic Structure of a Bi-Doped Σ = 13 Tilt Grain Boundary in ZnO. Interface Science 9, 143–148 (2001). https://doi.org/10.1023/A:1015197421831
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DOI: https://doi.org/10.1023/A:1015197421831