Possible n-type carrier sources in In 2O 3(ZnO) k

Haowei Peng, Jung Hwan Song, E. Mitchell Hopper, Qimin Zhu, Thomas O. Mason, Arthur J. Freeman

Research output: Contribution to journalArticle

30 Citations (Scopus)

Abstract

Homologous compounds with the formula In 2O 3(ZnO) k, where k is an integer, have potential applications as transparent conducting oxides and high temperature thermoelectric materials. In this study, we focus on the defect properties. Using the k = 3 phase as a prototype, we calculate with the first-principles method the defect formation energies and transition levels of the most probable n-type carrier producers, which include oxygen vacancy (V O), indium antisite on zinc (In Zn), indium interstitial (In i), and zinc interstitial (Zn i). The site-preference of these defects has been explored by comparing the total energies of defects at different sites. Under the n-type environment, In Zn has a low formation energy and meanwhile a transition energy level close to the conduction band minimum (CBM); V O also has a lower formation energy, however a deep transition energy level in the band gap; the cation interstitials have high formation energies, although their defect transition energy levels are quite shallow. Besides, we find that V O and In Zn tend to form a defect complex when the two isolated defects take the nearest-neighboring atomic sites in the same ab-plane. We conclude that In Zn and its related defect-complex are the possible n-type carrier sources in In 2O 3(ZnO) k. Besides, we found that V O has a significant site-preference, which can modify the site-preference of In Zn by forming defect-complexes. This may lead to high anisotropy in relaxation time, and then the experimentally reported strong anisotropy in electrical conductivities in In 2O 3(ZnO) 5.

Original languageEnglish
Pages (from-to)106-114
Number of pages9
JournalChemistry of Materials
Volume24
Issue number1
DOIs
Publication statusPublished - Jan 10 2012

Fingerprint

Defects
Electron transitions
Electron energy levels
Indium
Zinc
Anisotropy
Oxygen vacancies
Conduction bands
Relaxation time
Oxides
Cations
Energy gap
Positive ions
Temperature

Keywords

  • first-principles
  • In O (ZnO)
  • n-type defects

ASJC Scopus subject areas

  • Materials Chemistry
  • Chemical Engineering(all)
  • Chemistry(all)

Cite this

Possible n-type carrier sources in In 2O 3(ZnO) k . / Peng, Haowei; Song, Jung Hwan; Hopper, E. Mitchell; Zhu, Qimin; Mason, Thomas O.; Freeman, Arthur J.

In: Chemistry of Materials, Vol. 24, No. 1, 10.01.2012, p. 106-114.

Research output: Contribution to journalArticle

Peng, Haowei ; Song, Jung Hwan ; Hopper, E. Mitchell ; Zhu, Qimin ; Mason, Thomas O. ; Freeman, Arthur J. / Possible n-type carrier sources in In 2O 3(ZnO) k In: Chemistry of Materials. 2012 ; Vol. 24, No. 1. pp. 106-114.
@article{40db9bdc8f204524a267c0b6ff2ebcb3,
title = "Possible n-type carrier sources in In 2O 3(ZnO) k",
abstract = "Homologous compounds with the formula In 2O 3(ZnO) k, where k is an integer, have potential applications as transparent conducting oxides and high temperature thermoelectric materials. In this study, we focus on the defect properties. Using the k = 3 phase as a prototype, we calculate with the first-principles method the defect formation energies and transition levels of the most probable n-type carrier producers, which include oxygen vacancy (V O), indium antisite on zinc (In Zn), indium interstitial (In i), and zinc interstitial (Zn i). The site-preference of these defects has been explored by comparing the total energies of defects at different sites. Under the n-type environment, In Zn has a low formation energy and meanwhile a transition energy level close to the conduction band minimum (CBM); V O also has a lower formation energy, however a deep transition energy level in the band gap; the cation interstitials have high formation energies, although their defect transition energy levels are quite shallow. Besides, we find that V O and In Zn tend to form a defect complex when the two isolated defects take the nearest-neighboring atomic sites in the same ab-plane. We conclude that In Zn and its related defect-complex are the possible n-type carrier sources in In 2O 3(ZnO) k. Besides, we found that V O has a significant site-preference, which can modify the site-preference of In Zn by forming defect-complexes. This may lead to high anisotropy in relaxation time, and then the experimentally reported strong anisotropy in electrical conductivities in In 2O 3(ZnO) 5.",
keywords = "first-principles, In O (ZnO), n-type defects",
author = "Haowei Peng and Song, {Jung Hwan} and Hopper, {E. Mitchell} and Qimin Zhu and Mason, {Thomas O.} and Freeman, {Arthur J.}",
year = "2012",
month = "1",
day = "10",
doi = "10.1021/cm202020g",
language = "English",
volume = "24",
pages = "106--114",
journal = "Chemistry of Materials",
issn = "0897-4756",
publisher = "American Chemical Society",
number = "1",

}

TY - JOUR

T1 - Possible n-type carrier sources in In 2O 3(ZnO) k

AU - Peng, Haowei

AU - Song, Jung Hwan

AU - Hopper, E. Mitchell

AU - Zhu, Qimin

AU - Mason, Thomas O.

AU - Freeman, Arthur J.

PY - 2012/1/10

Y1 - 2012/1/10

N2 - Homologous compounds with the formula In 2O 3(ZnO) k, where k is an integer, have potential applications as transparent conducting oxides and high temperature thermoelectric materials. In this study, we focus on the defect properties. Using the k = 3 phase as a prototype, we calculate with the first-principles method the defect formation energies and transition levels of the most probable n-type carrier producers, which include oxygen vacancy (V O), indium antisite on zinc (In Zn), indium interstitial (In i), and zinc interstitial (Zn i). The site-preference of these defects has been explored by comparing the total energies of defects at different sites. Under the n-type environment, In Zn has a low formation energy and meanwhile a transition energy level close to the conduction band minimum (CBM); V O also has a lower formation energy, however a deep transition energy level in the band gap; the cation interstitials have high formation energies, although their defect transition energy levels are quite shallow. Besides, we find that V O and In Zn tend to form a defect complex when the two isolated defects take the nearest-neighboring atomic sites in the same ab-plane. We conclude that In Zn and its related defect-complex are the possible n-type carrier sources in In 2O 3(ZnO) k. Besides, we found that V O has a significant site-preference, which can modify the site-preference of In Zn by forming defect-complexes. This may lead to high anisotropy in relaxation time, and then the experimentally reported strong anisotropy in electrical conductivities in In 2O 3(ZnO) 5.

AB - Homologous compounds with the formula In 2O 3(ZnO) k, where k is an integer, have potential applications as transparent conducting oxides and high temperature thermoelectric materials. In this study, we focus on the defect properties. Using the k = 3 phase as a prototype, we calculate with the first-principles method the defect formation energies and transition levels of the most probable n-type carrier producers, which include oxygen vacancy (V O), indium antisite on zinc (In Zn), indium interstitial (In i), and zinc interstitial (Zn i). The site-preference of these defects has been explored by comparing the total energies of defects at different sites. Under the n-type environment, In Zn has a low formation energy and meanwhile a transition energy level close to the conduction band minimum (CBM); V O also has a lower formation energy, however a deep transition energy level in the band gap; the cation interstitials have high formation energies, although their defect transition energy levels are quite shallow. Besides, we find that V O and In Zn tend to form a defect complex when the two isolated defects take the nearest-neighboring atomic sites in the same ab-plane. We conclude that In Zn and its related defect-complex are the possible n-type carrier sources in In 2O 3(ZnO) k. Besides, we found that V O has a significant site-preference, which can modify the site-preference of In Zn by forming defect-complexes. This may lead to high anisotropy in relaxation time, and then the experimentally reported strong anisotropy in electrical conductivities in In 2O 3(ZnO) 5.

KW - first-principles

KW - In O (ZnO)

KW - n-type defects

UR - http://www.scopus.com/inward/record.url?scp=84855652185&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84855652185&partnerID=8YFLogxK

U2 - 10.1021/cm202020g

DO - 10.1021/cm202020g

M3 - Article

AN - SCOPUS:84855652185

VL - 24

SP - 106

EP - 114

JO - Chemistry of Materials

JF - Chemistry of Materials

SN - 0897-4756

IS - 1

ER -