A theoretical study on the realistic low concentration doping in silicon semiconductors by accelerated quantum chemical molecular dynamics method

Toshiyuki Yokosuka, Katsumi Sasata, Hitoshi Kurokawa, Seiichi Takami, Momoji Kubo, Akira Imamura, Yoshiyuki Kitahara, Masaaki Kanoh, Akira Miyamoto

Research output: Contribution to journalArticlepeer-review

13 Citations (Scopus)

Abstract

We present a theoretical study of the structural and electronic properties of a realistic low concentration (<0.5%) doping model in silicon semiconductor. The density of states was calculated using our newly developed accelerated quantum chemical molecular dynamics method, based on our original tight-binding theory. Using this approach, the band structures of large-size silicon model including n-type and p-type dopants were successfully simulated. The results are in good agreement with the experimental results. Furthermore, we also performed quantum chemical molecular dynamics simulation of the dopants in silicon and observed the change of the dopant levels during the simulation. These results clearly suggest that our original quantum chemical molecular dynamics program is a very effective tool for not only the band structure of a realistically low concentration dopant model but also for the electronic states dynamics of silicon semiconductors.

Original languageEnglish
Pages (from-to)1877-1881
Number of pages5
JournalJapanese Journal of Applied Physics, Part 1: Regular Papers and Short Notes and Review Papers
Volume42
Issue number4 B
Publication statusPublished - 2003 Apr 1

Keywords

  • Accelerated quantum chemical molecular dynamics method
  • Computational chemistry
  • Density of states
  • Silicon

ASJC Scopus subject areas

  • Engineering(all)
  • Physics and Astronomy(all)

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