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Title: Role of point defects in the electrical and optical properties of In 2 O 3

Abstract

Using hybrid density-functional calculations we investigate the effects of native point defects on the electrical and optical properties of In 2O 3. We analyze formation energies, transition levels, and local lattice relaxations for all native point defects. We find that donor defects are in general more energetically favorable than acceptor defects, except near O-rich conditions, where oxygen interstitials and indium vacancies have low formation energy in n-type In 2O 3. The oxygen vacancy is the lowest-energy donor defect with transition level (2+/+) slightly below and (+/0) slightly above the conduction-band minimum (CBM), with a predicted luminescence peak at 2.3 eV associated with the transition $V$ $$^{0}_{O}$$ → $V$ $$^{+}_{O}$$. Despite being a shallow donor, the oxygen vacancy becomes electrically inactive for Fermi levels at or higher than ~0.1 eV above the CBM. As a result, this indicates that conductivity due to oxygen vacancies will saturate at rather low carrier concentrations when compared to typical carrier concentrations required for transparent conducting oxides in many device applications.

Authors:
 [1];  [2]; ORCiD logo [3];  [4];  [5];  [6];  [2]
  1. Univ. of Delaware, Newark, DE (United States); Kasetsart Univ., Bangkok (Thailand)
  2. Univ. of Delaware, Newark, DE (United States)
  3. Kasetsart Univ., Bangkok (Thailand); Thailand Center of Excellence in Physics (ThEP Center), Bangkok (Thailand)
  4. The Inst. for the Promotion of Teaching Science and Technology, Bangkok (Thailand)
  5. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
  6. Univ. of California, Santa Barbara, CA (United States)
Publication Date:
Research Org.:
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
1577946
Report Number(s):
LLNL-JRNL-792281
Journal ID: ISSN 2475-9953; PRMHAR; 990446
Grant/Contract Number:  
AC52-07NA27344
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review Materials
Additional Journal Information:
Journal Volume: 3; Journal Issue: 7; Journal ID: ISSN 2475-9953
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Chatratin, Intuon, Sabino, Fernando P., Reunchan, Pakpoom, Limpijumnong, Sukit, Varley, Joel B., Van de Walle, Chris G., and Janotti, Anderson. Role of point defects in the electrical and optical properties of In2O3. United States: N. p., 2019. Web. doi:10.1103/PhysRevMaterials.3.074604.
Chatratin, Intuon, Sabino, Fernando P., Reunchan, Pakpoom, Limpijumnong, Sukit, Varley, Joel B., Van de Walle, Chris G., & Janotti, Anderson. Role of point defects in the electrical and optical properties of In2O3. United States. doi:10.1103/PhysRevMaterials.3.074604.
Chatratin, Intuon, Sabino, Fernando P., Reunchan, Pakpoom, Limpijumnong, Sukit, Varley, Joel B., Van de Walle, Chris G., and Janotti, Anderson. Mon . "Role of point defects in the electrical and optical properties of In2O3". United States. doi:10.1103/PhysRevMaterials.3.074604.
@article{osti_1577946,
title = {Role of point defects in the electrical and optical properties of In2O3},
author = {Chatratin, Intuon and Sabino, Fernando P. and Reunchan, Pakpoom and Limpijumnong, Sukit and Varley, Joel B. and Van de Walle, Chris G. and Janotti, Anderson},
abstractNote = {Using hybrid density-functional calculations we investigate the effects of native point defects on the electrical and optical properties of In2O3. We analyze formation energies, transition levels, and local lattice relaxations for all native point defects. We find that donor defects are in general more energetically favorable than acceptor defects, except near O-rich conditions, where oxygen interstitials and indium vacancies have low formation energy in n-type In2O3. The oxygen vacancy is the lowest-energy donor defect with transition level (2+/+) slightly below and (+/0) slightly above the conduction-band minimum (CBM), with a predicted luminescence peak at 2.3 eV associated with the transition $V$ $^{0}_{O}$ → $V$ $^{+}_{O}$. Despite being a shallow donor, the oxygen vacancy becomes electrically inactive for Fermi levels at or higher than ~0.1 eV above the CBM. As a result, this indicates that conductivity due to oxygen vacancies will saturate at rather low carrier concentrations when compared to typical carrier concentrations required for transparent conducting oxides in many device applications.},
doi = {10.1103/PhysRevMaterials.3.074604},
journal = {Physical Review Materials},
number = 7,
volume = 3,
place = {United States},
year = {2019},
month = {7}
}

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