Tight-binding quantum chemical calculations of electronic structures of indium tin oxide

Chen Lv, Xiaojing Wang, Agalya Govindasamy, Hideyuki Tsuboi, Michihisa Koyama, Momoji Kubo, Hideyuki Ookawa, Akira Miyamoto

Research output: Contribution to journalArticlepeer-review

13 Citations (Scopus)


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 In2O 3 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 In 2O3 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 In2O 3 and ITO crystals with high accuracy and reliability in spite of its high calculation speed.

Original languageEnglish
Pages (from-to)2806-2809
Number of pages4
JournalJapanese Journal of Applied Physics
Issue number4 B
Publication statusPublished - 2005 Apr


  • Band structures
  • Indium oxide
  • Indium tin oxide
  • Tight-binding quantum chemical calculations


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