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Temperature Dependent Optical Response of Si(100): Theory vs. Experiment

Published online by Cambridge University Press:  07 July 2011

A.I. Shkrebtii ,
J. Heron ,
J.L. Cabellos ,
N. Witkowski ,
O. Pluchery ,
B.S. Mendoza  and
Y. Borensztein
A.I. Shkrebtii
Affiliation:
University of Ontario Institute of Technology, Oshawa, ON, L1H 7L7, Canada Centro de Investigaciones en Optica, A. C., León, Guanajuato, 37150, México
J. Heron
Affiliation:
University of Ontario Institute of Technology, Oshawa, ON, L1H 7L7, Canada
J.L. Cabellos
Affiliation:
Centro de Investigaciones en Optica, A. C., León, Guanajuato, 37150, México
N. Witkowski
Affiliation:
Université Pierre et Marie Curie - Paris 6, Paris F-75005, France
O. Pluchery
Affiliation:
Université Pierre et Marie Curie - Paris 6, Paris F-75005, France
B.S. Mendoza
Affiliation:
Centro de Investigaciones en Optica, A. C., León, Guanajuato, 37150, México
Y. Borensztein
Affiliation:
Université Pierre et Marie Curie - Paris 6, Paris F-75005, France
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Abstract

We investigate theoretically and experimentally the temperature-dependent linear optical properties of the clean c(4×2) reconstructed Si(100) surface for a wide range of temperatures. We combine two theoretical formalisms: the first one incorporates the contribution of temperature-dependent atomic motion to the surface optical response and, the second uses a dielectric function layer-by-layer separation method. Using these formalisms, we model temperature-dependent reflectance anisotropy (RA) of this surface for the first time: finite temperature ab-initio Car-Parrinello Molecular Dynamics (CPMD) at different temperatures up to 1000 K provide temperature-dependent atomic structural inputs for optical calculations and subsequent average of dielectric functions. Experimentally, one-domain c(4x2) Si(100) surface was prepared and characterised by Reflectance Anisotropy Spectroscopy (RAS) in a temperature range between 300 K and 800 K. Good agreement between experiment and theory is demonstrated, including a temperature-induced red shift of both the surface and bulk optical peaks. Theoretical results indicate that the temperature-induced modification of the optical response is substantially more pronounced for the surface than for the bulk.

Keywords

optical propertiescrystalthin film
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 1370: Symposium YY – Computational Semiconductor Materials Science , 2011 , mrss11-1370-yy05-10
Copyright
Copyright © Materials Research Society 2011

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References

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