Theoretical study on the electronic and electrical properties of p-type transparent conducting metal oxides

Chen Lv, Agalya Govindasamy, Hideyuki Tsuboi, Michihisa Koyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Carlos A. Del Carpio, Akira Miyamoto

Research output: Contribution to journalArticlepeer-review

4 Citations (Scopus)


Transparent conducting oxides (TCOs) continue to be in high demand because of their immediate applications. In addition to good quality n-type TCOs, there is increasing demand for good p-type TCOs. In the present study, we reported a theoretical study on the electronic and electrical properties for p-type TCO, Zn-doped In2O3 (IZO). The geometries of IZO were optimized using the density functional theory (DFT). Based on these optimized structures, the density of states, frontier molecular orbital contours, and electrical conductivity of IZO were calculated by combining the tight-binding quantum chemical molecular dynamics program, "Colors" and Monte Carlo method. The calculated band gap by "Colors" at G point is 2.87 eV, which is in good agreement with experimental value. In density of states of IZO, a shallow acceptor-type impurity level associate with Zn doping was observed above the top of the valence band. The frontier orbital analysis shows that the acceptor-type impurity level consists of O 2p and Zn 3d. On the other hand, the electrical conductivity and carrier mobility of IZO were evaluated. Comparing the electrical conductivity of IZO with that of its parent material In 2O3, it was found that the electrical conductivity increased significantly when Zn-dopant was introduced to In2O 3. The higher electrical conductivity of IZQ was considered to be attributed to impurity state and therefore the p-type conductivity.

Original languageEnglish
Pages (from-to)2603-2608
Number of pages6
JournalJapanese Journal of Applied Physics
Issue number4 B
Publication statusPublished - 2007 Apr 24


  • Density of states
  • Electrical conductivity
  • Indium oxide
  • Indium zinc oxide
  • Tight-binding quantum chemical molecular dynamics method


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