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A Computational Study of Oxygen Contamination in Sb2Te3

Published online by Cambridge University Press:  01 February 2011

John Earl Boyd ,
Arthur Edwards  and
Andrew C. Pineda
John Earl Boyd
Affiliation:
john.boyd@kirtland.af.mil, Air Force Research Lab, Space Vehicles Directorate, AFRL/VSSE, 3550 Aberdeen Ave SE, Kirtland AFB, New Mexico, 87117, United States, 505 853 3157, 505 846 2290
Arthur Edwards
Affiliation:
arthur.edwards@kirtland.af.mil, Air Force Research Lab, Space Vehicles Directorate, AFRL/VSSE, 3550 Aberdeen Ave SE, Kirtland AFB, New Mexico, 87117, United States
Andrew C. Pineda
Affiliation:
andrew.pineda@kirtland.af.mil, Air Force Research Lab, Space Vehicles Directorate, AFRL/VSSE, 3550 Aberdeen Ave SE, Kirtland AFB, New Mexico, 87117, United States
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Abstract

We present first principles electronic structure calculations of oxygen substitutional defects in the Sb2Te3 layered crystalline system and a model of amorphous Sb2Te3 using density functional theory (DFT). Our calculated formation energies for oxygen substitutional defects at Sb sites are above 2 eV, so most of our results are on the Sb2Te3-xOx [x = .0074 - .20] system, where one of two inequivalent Te sites are instead occupied by a single oxygen atom with formation energies between -1.2 eV and .2 eV. Defect formation energies for the system show a preference for oxygen atoms on the Te1 site at low concentrations that switches to the Te2 site at high concentrations at approximately 6 atomic percent. In agreement with experiment, we find that oxygen does widen the band gap, even at relatively low concentrations.

Keywords

SbTeoxide
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 918: Symposium H – Chalcogenide Alloys for Reconfigurable Electronics , 2006 , 0918-H05-11-G06-11
Copyright
Copyright © Materials Research Society 2006

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