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Reducible and non-reducible defect clusters in tin-doped indium oxide
Authors:Talgat M. Inerbaev  Ryoji Sahara  Hiroshi Mizuseki  Yoshiyuki Kawazoe  Takashi Nakamura
Affiliation:1. NanoScience Technology Center, University of Central Florida, Orlando, FL 32826, USA;2. Institute for Materials Research, Tohoku University, Sendai, 980-8577, Japan;3. Institute of Multidisciplinary Research for Advanced Materials, Tohoku University, Sendai, 980-8577, Japan;1. College of Mechanical and Material Engineering, North China University of Technology, Beijing 100144, PR China;2. State Key Laboratory of Mesoscopic Physics and Department of Physics, Peking University, Beijing 100871, PR China;1. Department of Metallurgy and Materials Engineering, Pakistan Institute of Engineering & Applied Sciences, Islamabad, Pakistan;2. National Centre for Physics, Quaid-e-Azam University, Islamabad, Pakistan;3. National Institute of Laser and Optronics (NILOP), Islamabad, Pakistan;1. Department of Chemistry, MIT, Cambridge MA 02139, USA;2. Institute of Physics, University of Brasilia, Brazil;1. State Key Laboratory of Electronic Thin Films and Integrated Devices, University of Electronic Science and Technology of China, Chengdu 610054, China;2. Nanoscale Physics and Devices Laboratory, Institute of Physics, Chinese Academy of Sciences, Beijing 100080, China;1. Institute of Physics, University of Brasilia, 70.919-970, Brasilia, Brazil;2. University of Brasília, PPG-CIMA, Campus Planaltina, 73345-010, Brasília, DF, Brazil;3. Theoretical and Structural Chemistry Group, State University of Goias, Anapolis, Brazil
Abstract:Density functional theory calculations are used to estimate the energy of interstitial oxygen (Oi) released from tin-doped indium oxide (ITO). The currently accepted explanation of defect clusters’ irreducibility is based on different arrangements of doping atoms around Oi. In the present contribution we demonstrate that this concept has only a limited domain of applicability and explains the relative stability of different defect clusters with the same and fixed Sn:Oi ratio. To describe practically the important case of ITO treatment under strong reduction conditions another limiting case of varying Sn:Oi ratio is considered. It is found that in this particular case local coordination of doping atoms around Oi plays only a minor role. The relative stability of the oxidized defect clusters has caused a noticeable change in the electronic part of the defect formation energy, i.e. the chemical potential of the conduction electrons determines the equilibrium concentration of the interstitial oxygen atoms.
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