First Principles Study of Aluminum-Oxygen Complexes in Silicon

Tingting Shi; Wanjian Yin; Mowafak Al-Jassim; Yanfa Yan

doi:10.1109/PVSC.2013.6745022

First Principles Study of Aluminum-Oxygen Complexes in Silicon

Tingting Shi, Wanjian Yin, Mowafak Al-Jassim, Yanfa Yan

Materials Science

University of Toledo

Research output: Contribution to conference › Paper › peer-review

Abstract

The atomic structure and electronic properties of aluminum-related defect complexes in silicon are investigated using first-principles calculations. Various configurations of Al-O complexes containing interstitial and substitutional Al atoms and interstitial O atoms are studied. We find that interstitial Al atoms induce deep gap states. The formation energies of interstitial AlO complexes could be much lower than that of interstitial Al under oxygen-rich conditions. We propose that the formation of Al-O complexes may explain the experimental observation that the coexistence of Al and O results in reduced lifetime in Si wafers.

Original language	American English
Pages	2669-2672
Number of pages	4
DOIs	https://doi.org/10.1109/PVSC.2013.6745022 https://doi.org/10.1109/PVSC.2013.6745022
State	Published - 2013
Event	39th IEEE Photovoltaic Specialists Conference, PVSC 2013 - Tampa, FL, United States Duration: 16 Jun 2013 → 21 Jun 2013

Conference

Conference	39th IEEE Photovoltaic Specialists Conference, PVSC 2013
Country/Territory	United States
City	Tampa, FL
Period	16/06/13 → 21/06/13

NREL Publication Number

NREL/CP-5200-61952

Keywords

Defect level
First principles calculation
Interstitial aluminum

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title = "First Principles Study of Aluminum-Oxygen Complexes in Silicon",

abstract = "The atomic structure and electronic properties of aluminum-related defect complexes in silicon are investigated using first-principles calculations. Various configurations of Al-O complexes containing interstitial and substitutional Al atoms and interstitial O atoms are studied. We find that interstitial Al atoms induce deep gap states. The formation energies of interstitial AlO complexes could be much lower than that of interstitial Al under oxygen-rich conditions. We propose that the formation of Al-O complexes may explain the experimental observation that the coexistence of Al and O results in reduced lifetime in Si wafers.",

keywords = "Defect level, First principles calculation, Interstitial aluminum",

author = "Tingting Shi and Wanjian Yin and Mowafak Al-Jassim and Yanfa Yan",

year = "2013",

doi = "10.1109/PVSC.2013.6745022",

language = "American English",

pages = "2669--2672",

note = "39th IEEE Photovoltaic Specialists Conference, PVSC 2013 ; Conference date: 16-06-2013 Through 21-06-2013",

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TY - CONF

T1 - First Principles Study of Aluminum-Oxygen Complexes in Silicon

AU - Shi, Tingting

AU - Yin, Wanjian

AU - Al-Jassim, Mowafak

AU - Yan, Yanfa

PY - 2013

Y1 - 2013

N2 - The atomic structure and electronic properties of aluminum-related defect complexes in silicon are investigated using first-principles calculations. Various configurations of Al-O complexes containing interstitial and substitutional Al atoms and interstitial O atoms are studied. We find that interstitial Al atoms induce deep gap states. The formation energies of interstitial AlO complexes could be much lower than that of interstitial Al under oxygen-rich conditions. We propose that the formation of Al-O complexes may explain the experimental observation that the coexistence of Al and O results in reduced lifetime in Si wafers.

AB - The atomic structure and electronic properties of aluminum-related defect complexes in silicon are investigated using first-principles calculations. Various configurations of Al-O complexes containing interstitial and substitutional Al atoms and interstitial O atoms are studied. We find that interstitial Al atoms induce deep gap states. The formation energies of interstitial AlO complexes could be much lower than that of interstitial Al under oxygen-rich conditions. We propose that the formation of Al-O complexes may explain the experimental observation that the coexistence of Al and O results in reduced lifetime in Si wafers.

KW - Defect level

KW - First principles calculation

KW - Interstitial aluminum

UR - http://www.scopus.com/inward/record.url?scp=84896454684&partnerID=8YFLogxK

U2 - 10.1109/PVSC.2013.6745022

DO - 10.1109/PVSC.2013.6745022

M3 - Paper

AN - SCOPUS:84896454684

SP - 2669

EP - 2672

T2 - 39th IEEE Photovoltaic Specialists Conference, PVSC 2013

Y2 - 16 June 2013 through 21 June 2013

ER -

First Principles Study of Aluminum-Oxygen Complexes in Silicon

Abstract

Conference

NREL Publication Number

Keywords

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