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

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
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 117; Journal Issue: 17; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
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