Electronic structure of twist grain-boundaries in ZnO and the effect of Sb doping

被引:17
作者
Domingos, HS [1 ]
Bristowe, PD [1 ]
机构
[1] Univ Cambridge, Dept Mat Sci & Met, Cambridge CB2 3QZ, England
关键词
D O I
10.1016/S0927-0256(01)00162-8
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
We have investigated the properties of two Sigma = 7 [0001] twist grain boundaries in ZOO using ab initio plane wave pseudopotential density functional theory. The calculations confirm the stability of the atomic models and enable a comparison between two energetically similar boundaries which exhibit bond stretching and bending. It is shown that shallow states exist as a consequence of the distortions in the grain boundaries, but no deep states. One of the boundaries was doped with a substitutional Sb impurity and it was seen that electron localisation takes place in the form of a weak Sb-metal host bond across the interface raising the possibility of further stabilisation of the boundary. (C) 2001 Elsevier Science B.V. All rights reserved.
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页码:38 / 43
页数:6
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