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Investigation of Local Coordination and Electronic Structure of Dielectric Thin Films from Theoretical Energy-Loss Spectra

Published online by Cambridge University Press:  01 February 2011

Manish K. Singh ,
Javier Rosado ,
Rajesh Katamreddy ,
Anand Deshpande  and
Christos G. Takoudis
Manish K. Singh
Affiliation:
msingh9@uic.edu, University of Illinois at Chicago, Chemical Engineering, 810 S Clinton St, Chicago, IL, 60607, United States
Javier Rosado
Affiliation:
jrosad2@gmail.com, University of Illinois at Chicago, Department of Chemical Engineering, 810 S Clinton St, Chicago, IL, 60607, United States
Rajesh Katamreddy
Affiliation:
rkatam1@uic.edu, University of Illinois at Chicago, Department of Chemical Engineering, 810 S Clinton St, Chicago, IL, 60607, United States
Anand Deshpande
Affiliation:
deshpande.anand@gmail.com, University of Illinois at Chicago, Department of Chemical Engineering, 810 S Clinton St, Chicago, IL, 60607, United States
Christos G. Takoudis
Affiliation:
takoudis@uic.edu, University of Illinois at Chicago, Department of Bioengineering, 851 S Morgan St, Chicago, IL, 60607, United States
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Abstract

Quantum mechanical simulations were performed to calculate the valence electron energy-loss spectra (VEELS) for hafnium oxide, hafnium silicate, silicon oxide and silicon systems using the full potential Linearized Augmented Plane Wave (LAPW) formalism within the Density Functional Theory (DFT) framework. The needed energy-loss function (ELF) was derived from the calculation of the complex dielectric tensor within the random phase approximation (RPA). The calculated spectra were compared with experimental scanning transmission electron microscopy (STEM)/EELS of atomic layer deposited (ALD) HfO2 on Si(100) to evaluate their use as a “fingerprint” method that can be used to distinguish among various polymorphs of HfO2 thin films and relate the fine structure to the electronic structure and local bonding environment. Calculated low-loss spectra are found to be in satisfactory agreement with experimental data. Also, the combination of such theoretical calculations and experimental data could be of key importance in our understanding of fundamental issues of these systems. Compared to energy-loss near edge structure (ELNES) or core energy-loss spectra, the ELF calculated for low-loss spectra is computationally less expensive and can prove useful for prompt analysis.

Keywords

electron energy loss spectroscopy (EELS)atomic layer depositionsimulation
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 996: Symposium H – Characterization of Oxide/Semiconductor Interfaces for CMOS Technologies , 2007 , 0996-H05-27
Copyright
Copyright © Materials Research Society 2007

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