Investigation on optical properties and conduction mechanism of p-type SrCu2O2

Mircea Modreanu 1Michael J. Nolan 1Simon D. Elliott 1Olivier Durand 2Evie L. Papadopoulou 6Guy Garry 2Bernard Servet 2Guido Huyberechts 3Jean-Luc Deschanvres 5Elias Aperathitis 4

1. University College Cork, Tyndall National Institute (TYNDALL), Lee Maltings, Prospect Row, Cork, Ireland
2. Thales Research and Technology (TRT), Route Départementale 128, Palaiseau 91767, France
3. Umicore Group Research and Development, Kasteelstraat 7 B-2250, Olen B-2250, Belgium
4. Microelectronics Research Group, Institute of Electronic Structure and Laser, Foundation for Research and Technology-Hellas, and University of Crete, Physics Department (MRG), Heraklion 71110, Greece
5. INPG-Minatec, Laboratoire des Matériaux et du Génie Physique (LMGP), 3, parvis Louis Néel, Grenoble 38016, France
6. IESL, FORTH, P.O. Box 1527, Vassilika Vouton, Heraklion 71110, Greece

Abstract

Transparent conductive oxides (TCOs) are materials displaying a remarkable combination of high electrical conductivity and optical transparency. Most of the currently known TCOs exhibit only n-type electrical conductivity and due to the lack of controlled and reproducible p-type conduction in these oxides there is a limited number of oxide-based p-n junctions. In this paper, we report on first principles ab initio modeling and experimental studies of optical and microstructural properties of both bulk and thin films of SrCu2O2. Using periodic density functional theory (DFT, PBE exchange-correlation functional) plane wave calculations of the atomic and band structure of SrCu2O2, we have investigated the formation of Cu vacancies as the origin of p-type character in SrCu2O2. The DFT calculated lattice parameters were found to be in good agreement with the experimental ones obtained from XRD. Fourier Transform Infrared (FTIR) and Raman spectroscopies are use in the investigation of the vibrational properties of both bulk and thin film SrCu2O2deposited by two deposition techniques, namely Pulsed Laser Deposition and MOCVD. We report here the fundamental infrared and Raman active modes for the tetragonal phase of SrCu2O2.  The spectroscopic ellipsometry and UV VIS NIR reflectance results show that the tetragonal phase of SrCu2O2 has an optical bandgap of 3.34 eV.

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Presentation: Oral at E-MRS Fall Meeting 2007, Symposium H, by Mircea Modreanu
See On-line Journal of E-MRS Fall Meeting 2007

Submitted: 2007-05-18 10:31
Revised:   2009-06-07 00:44
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