Cardiff University | Prifysgol Caerdydd ORCA
Online Research @ Cardiff 
WelshClear Cookie - decide language by browser settings

Defect formation in In2O3 and SnO2: a new atomistic approach based on accurate lattice energies

Hou, Qing, Buckeridge, John, Lazauskas, Tomas, Mora-Fonz, David, Sokol, Alexey A., Woodley, Scott M. and Catlow, C. Richard A. ORCID: https://orcid.org/0000-0002-1341-1541 2018. Defect formation in In2O3 and SnO2: a new atomistic approach based on accurate lattice energies. Journal of Materials Chemistry. C 6 (45) , p. 12386. 10.1039/C8TC04760J

[thumbnail of c8tc04760j.pdf]
Preview
PDF - Published Version
Available under License Creative Commons Attribution.

Download (1MB) | Preview

Abstract

We present a consistent interatomic force field for indium sesquioxide (In2O3) and tin dioxide (SnO2) that has been derived to reproduce lattice energies and, consequently, the oxygen vacancy formation energies in the respective binary compounds. The new model predicts the dominance of Frenkel-type disorder in SnO2 and In2O3, in good agreement with ab initio defect calculations. The model is extended to include free electron and hole polarons, which compete with charged point defects to maintain charge neutrality in a defective crystal. The stability of electrons and instability of holes with respect to point defect formation rationalises the efficacy of n-type doping in tin doped indium oxide (ITO), a widely employed transparent conducting oxide in optoelectronic applications. We investigate the clustering of Sn substitutional and oxygen interstitial sites in ITO, finding that the dopants substitute preferentially on the cation crystallographic d site in the bixbyite unit cell, in agreement with experiment. The force field described here provides a useful avenue for the investigation of the defect properties of extended transparent conducting oxide systems, including solid solutions.

Item Type: Article
Date Type: Publication
Status: Published
Schools: Chemistry
Cardiff Catalysis Institute (CCI)
Publisher: Royal Society of Chemistry
ISSN: 2050-7526
Funders: EPSRC
Date of First Compliant Deposit: 5 December 2018
Date of Acceptance: 15 October 2018
Last Modified: 03 May 2023 11:00
URI: https://orca.cardiff.ac.uk/id/eprint/117399

Citation Data

Cited 40 times in Scopus. View in Scopus. Powered By Scopus® Data

Actions (repository staff only)

Edit Item Edit Item

Downloads

Downloads per month over past year

View more statistics