Role of point defects in the electrical and optical properties of ${\mathrm{In}}_2{\mathrm{O}}_3$

Journal Article · 29 July 2019 · Physical Review Materials

DOI: https://doi.org/10.1103/PhysRevMaterials.3.074604 · OSTI ID:1577946

Chatratin, Intuon ^[1]; Sabino, Fernando P. ^[2]; Reunchan, Pakpoom  ^[3]; Limpijumnong, Sukit ^[4]; Varley, Joel B. ^[5]; Van de Walle, Chris G. ^[6]; Janotti, Anderson ^[2]

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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)

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.

• Research Organization: Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)
• Sponsoring Organization: USDOE National Nuclear Security Administration (NNSA)
• Grant/Contract Number: AC52-07NA27344
• OSTI ID: 1577946
• Report Number(s): LLNL-JRNL-792281; PRMHAR; 990446; TRN: US2102669
• Journal Information: Physical Review Materials, Vol. 3, Issue 7; ISSN 2475-9953
• Publisher: American Physical Society (APS)Copyright Statement
• Country of Publication: United States
• Language: English