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A Theoretical Study of Ultra-Thin Films with the Wurtzite and Zinc Blende Structures

Published online by Cambridge University Press:  01 February 2011

Frederik Claeyssens ,
Colin L. Freeman ,
John H. Harding  and
Neil L. Allan
Frederik Claeyssens
Affiliation:
F.Claeyssens@bristol.ac.uk, University of Bristol, School of Chemistry, Cantock's Close, Bristol, BS8 1TS, United Kingdom, 00441179546863
Colin L. Freeman
Affiliation:
C.L.Freeman@sheffield.ac.uk, University of Sheffield, Department of Engineering Materials, Sir Robert Hadfield Building,, Mappin Street, Sheffield, S1 3JD, United Kingdom
John H. Harding
Affiliation:
j.harding@sheffield.ac.uk, University of Sheffield, Department of Engineering Materials, Sir Robert Hadfield Building,, Mappin Street, Sheffield, S1 3JD, United Kingdom
Neil L. Allan
Affiliation:
N.L.Allan@bristol.ac.uk, University of Bristol, School of Chemistry, Cantock's Close, Bristol, BS8 1TS, United Kingdom
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Abstract

Results of periodic ab initio density functional theory calculations on thin films of (i) wurtzite ZnO (hexagonal) which terminate with the non-polar (1010) surface, and with the polar (0001) and (0001) surfaces (ii) zinc blende (cubic) ZnO which terminate with the non-polar (110) and with the polar (111) surfaces. Thin (less than18 layer) films of wurtzite ZnO which terminate with the polar (0001) and (0001) surfaces are found to be higher in energy than corresponding films in which these polar surfaces flatten out forming a new planar ‘graphitic’-like structure in which the Zn and O atoms are coplanar and the dipole is removed. This is the lowest energy surface for ultra-thin films. For zinc-blende ZnO a graphitic-type solution, but with a different stacking of ZnO layers, is also comparable to energy to the non-polar (110) and polar (111) solutions. Consequences for crystal growth and the stabilization of thin films and nanostructures are discussed.

Keywords

thin filmII-VIelectronic structure
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 1035: Symposium L – Zinc Oxide and Related Materials–2007 , 2007 , 1035-L09-08
Copyright
Copyright © Materials Research Society 2008

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