Tight-Binding Quantum Chemical Calculations of Electronic Structures of Indium Tin Oxide

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概要

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• We report a theoretical study on the electronic structures of indium oxide (In2O3) and indium tin oxide (ITO) carried out using our original tight-binding quantum chemical calculation program "Colors", which is over 5,000 times faster than the conventional first-principles quantum chemical calculation method. The calculated band gap of In2O3 is in good agreement with the experimental results, although the value obtained by conventional first-principles calculation is less than half the experimental one. The electronic structures of In2O3 calculated by our tight-binding method are consistent with those obtained by first-principles calculations. Furthermore, the doping of tin atoms into In2O3 increased the band gap, which is also in good agreement with the experimental tendency. Hence, we confirmed that our tight-binding quantum chemical calculation method was very effective for investigation and predicting the electronic structures of In2O3 and ITO crystals with high accuracy and reliability in spite of its high calculation speed.

• Published by the Japan Society of Applied Physics through the Institute of Pure and Applied Physicsの論文
• 2005-04-15

著者

• Lv Chen

  Department Of Applied Chemistry Graduate School Of Engineering Tohoku University

• Kubo Momoji

  Department Of Applied Chemistry Graduate School Of Engineering Tohoku University

• GOVINDASAMY Agalya

  Department of Applied Chemistry, Graduate School of Engineering, Tohoku University

• TSUBOI Hideyuki

  New Industry Creation Hatchery Center, Tohoku University

• OOKAWA Hideyuki

  Corporate Manufacturing Engineering Center, Toshiba Corporation

• Miyamoto Akira

  Department Of Applied Chemistry Graduate School Of Engineering Tohoku University

• Koyama Michihisa

  Department Of Applied Chemistry Graduate School Of Engineering Tohoku University

• Wang Xiaojing

  Department Of Applied Chemistry Faculty Of Engineering Osaka University

• Ookawa Hideyuki

  Corporate Manufacturing Engineering Center, Toshiba Corporation, 33 Shin-Isogo-cho, Isogo-ku, Yokohama 235-0017, Japan

• Miyamoto Akira

  Department of Applied Chemistry, Graduate School of Engineering, Tohoku University, 6-6-07 Aoba, Aramaki, Aoba-ku, Sendai 980-8579, Japan

• Govindasamy Agalya

  Department of Applied Chemistry, Graduate School of Engineering, Tohoku University, 6-6-07 Aoba, Aramaki, Aoba-ku, Sendai 980-8579, Japan

• Lv Chen

  Department of Applied Chemistry, Graduate School of Engineering, Tohoku University, 6-6-07 Aoba, Aramaki, Aoba-ku, Sendai 980-8579, Japan

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