Issue 1, 2005

Growth of ZnO thin films—experiment and theory

Abstract

Many recent studies of ZnO thin film growth have highlighted a propensity for forming c-axis aligned material, with the crystal morphology dominated by the polar {0001} surface. This is illustrated here for ZnO thin films grown by pulsed laser deposition methods, and put to advantage by using such films as templates for aligned growth of ZnO nanorods. Complementary to such experiments, we report results of periodic ab initio density functional theory calculations on thin films of ZnO which terminate with the (0001), (000[1 with combining macron]), (10[1 with combining macron]0) and (11[2 with combining macron]0) surfaces. Thin (<18 layer) films which terminate with the polar (0001) and (000[1 with combining macron]) surfaces are found to be higher in energy than corresponding films in which these polar surfaces flatten out forming a new ‘graphitic’-like structure in which the Zn and O atoms are coplanar and the dipole is removed. For thinner (<10 layer) slab sizes this coplanar surface is found to be lower in energy than the non-polar (10[1 with combining macron]0) and (11[2 with combining macron]0) surfaces also. The transition between the lowest energy geometries as the ZnO film thickness increases is investigated, and possible consequences for the growth mechanism discussed.

Graphical abstract: Growth of ZnO thin films—experiment and theory

Article information

Article type
Paper
Submitted
13 Sep 2004
Accepted
12 Nov 2004
First published
01 Dec 2004

J. Mater. Chem., 2005,15, 139-148

Growth of ZnO thin films—experiment and theory

F. Claeyssens, C. L. Freeman, N. L. Allan, Y. Sun, M. N. R. Ashfold and J. H. Harding, J. Mater. Chem., 2005, 15, 139 DOI: 10.1039/B414111C

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