The Korean Journal of Ceramics

The Korean Ceramic Society (한국세라믹학회)
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Tin Doping Mechanism in Indium Oxide by MD Simulation

  • Utsuno, Futoshi (Institute of Industrial Science, University of Tokyo) ;
  • Yamada, Naoomi (Institute of Industrial Science, University of Tokyo) ;
  • Kamei, Masayuki (Institute of Industrial Science, University of Tokyo) ;
  • Yasui, Itaru (Center for Collaborative Research, University of Tokyo)
  • Published : 1999.03.01
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Abstract

In order to investigate Sn substitution sites and interstitial O atoms in tin-doped indium oxide, molecular dynamics (MD) simulations were carried out. There are two kinds of cation sites in $In_2O_3$, namely b-site and d-site. NTP-MD simulations under the condition of 300 K and 0 GPa were performed with two kinds of cells substituted by Sn atoms at each site. The excess oxygen atom accompanied with Sn doping was also taken into consideration. According to the calculations of Sn potential energies in each site, it was revealed that Sn atoms were substituted for b-sites rather than for d-sites. It was also revealed that the interstitial excess oxygen atoms tend to be connected with the Sn atoms substituted for the d-sites Sn rather than for the b-site. There MD simulation results well agreed with the experimental results.

Keywords

References

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