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Title: Electronic structures and formation energies of pentavalent-ion-doped SnO{sub 2}: First-principles hybrid functional calculations

Abstract

We studied the electronic properties and relative thermodynamic stability of several pentavalent-ion (Ta, Nb, P, Sb, and I) doped SnO{sub 2} systems using first-principles hybrid density functional theory calculations, in order to evaluate their potential as transparent conducting oxides (TCOs). I-doped SnO{sub 2}, though conductive, shows a narrowed optical band gap with respect to the undoped system due to the formation of gap states above the valence band. Nb-doped SnO{sub 2} forms localized impurity states below the conduction band bottom, suggesting that the Nb dopant exists as an Nb{sup 4+}-like cation, which is consistent with the recent experimental finding of the formation of the impurity level below the conduction band bottom [Appl. Phys. Express 5, 061201 (2012)]. Ta- and Sb-doped SnO{sub 2} display n-type conductivity, high charge carrier density, and widened optical band gap. P-doped SnO{sub 2} shows similar n-type electronic properties with that of Sb- and Ta-doped systems, and thus P-doped SnO{sub 2} is proposed as a promising candidate TCO for further experimental validation.

Authors:
; ; ;  [1]
  1. Department of NanoEngineering, University of California, San Diego, 9500 Gilman Drive, Mail Code 0448, La Jolla, California 92093-0448 (United States)
Publication Date:
OSTI Identifier:
22403005
Resource Type:
Journal Article
Journal Name:
Journal of Applied Physics
Additional Journal Information:
Journal Volume: 117; Journal Issue: 17; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0021-8979
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ANTIMONY IONS; CATIONS; CHARGE CARRIERS; DENSITY FUNCTIONAL METHOD; DOPED MATERIALS; ELECTRONIC STRUCTURE; ENERGY GAP; FORMATION HEAT; IODINE IONS; NIOBIUM IONS; PHASE STABILITY; TANTALUM IONS; THERMODYNAMICS; TIN OXIDES; VALENCE

Citation Formats

Behtash, Maziar, Joo, Paul H., Nazir, Safdar, and Yang, Kesong, E-mail: kesong@ucsd.edu. Electronic structures and formation energies of pentavalent-ion-doped SnO{sub 2}: First-principles hybrid functional calculations. United States: N. p., 2015. Web. doi:10.1063/1.4919422.
Behtash, Maziar, Joo, Paul H., Nazir, Safdar, & Yang, Kesong, E-mail: kesong@ucsd.edu. Electronic structures and formation energies of pentavalent-ion-doped SnO{sub 2}: First-principles hybrid functional calculations. United States. doi:10.1063/1.4919422.
Behtash, Maziar, Joo, Paul H., Nazir, Safdar, and Yang, Kesong, E-mail: kesong@ucsd.edu. Thu . "Electronic structures and formation energies of pentavalent-ion-doped SnO{sub 2}: First-principles hybrid functional calculations". United States. doi:10.1063/1.4919422.
@article{osti_22403005,
title = {Electronic structures and formation energies of pentavalent-ion-doped SnO{sub 2}: First-principles hybrid functional calculations},
author = {Behtash, Maziar and Joo, Paul H. and Nazir, Safdar and Yang, Kesong, E-mail: kesong@ucsd.edu},
abstractNote = {We studied the electronic properties and relative thermodynamic stability of several pentavalent-ion (Ta, Nb, P, Sb, and I) doped SnO{sub 2} systems using first-principles hybrid density functional theory calculations, in order to evaluate their potential as transparent conducting oxides (TCOs). I-doped SnO{sub 2}, though conductive, shows a narrowed optical band gap with respect to the undoped system due to the formation of gap states above the valence band. Nb-doped SnO{sub 2} forms localized impurity states below the conduction band bottom, suggesting that the Nb dopant exists as an Nb{sup 4+}-like cation, which is consistent with the recent experimental finding of the formation of the impurity level below the conduction band bottom [Appl. Phys. Express 5, 061201 (2012)]. Ta- and Sb-doped SnO{sub 2} display n-type conductivity, high charge carrier density, and widened optical band gap. P-doped SnO{sub 2} shows similar n-type electronic properties with that of Sb- and Ta-doped systems, and thus P-doped SnO{sub 2} is proposed as a promising candidate TCO for further experimental validation.},
doi = {10.1063/1.4919422},
journal = {Journal of Applied Physics},
issn = {0021-8979},
number = 17,
volume = 117,
place = {United States},
year = {2015},
month = {5}
}