Tight-binding quantum chemical molecular dynamics simulation of boron activation process in crystalline silicon

Tsuyoshi Masuda, Katsumi Sasata, Mohamed Elanany, Michihisa Koyama, Momoji Kubo, Akira Miyamoto

Research output: Contribution to journalConference articlepeer-review

2 Citations (Scopus)

Abstract

The precise control of dopant atom is one of the most important challenges to fabricate ultra-shallow and highly doped junctions. In the present study, the activation process of B atom in Si crystal was investigated at low temperature of 500 °C by using our tight-binding quantum chemical molecular dynamics method, which is over 5000 times faster than the conventional first-principles molecular dynamics method. The simulation results indicate that the B atom diffuses through the interstitial sites in the Si crystal even at low temperature of 500 °C. Moreover, we found that the boron atom tends to migrate into the lattice vacancy and however the diffusion of the B atom is very hard after the boron atom is trapped in the single lattice vacancy. On the other hand, when there are two adjacent lattice vacancies in the Si crystal, the B atom migrates frequently between two adjacent vacancies back and forth. This result predicts that two adjacent lattice vacancies impede the B activation in the Si crystal. Finally, we confirmed that our tight-binding quantum chemical molecular dynamics program is very effective to elucidate the boron activation process in the Si crystal, considering the electronic states and electron transfer dynamics.

Original languageEnglish
Pages (from-to)30-33
Number of pages4
JournalApplied Surface Science
Volume244
Issue number1-4
DOIs
Publication statusPublished - 2005 May 15
Event12th International Conference on Solid Films and Surfaces - Hammatsu, Japan
Duration: 2004 Jun 212004 Jun 25

Keywords

  • Boron activation
  • Crystalline silicon
  • Lattice vacancy
  • Tight-binding quantum chemical molecular dynamics

ASJC Scopus subject areas

  • Chemistry(all)
  • Condensed Matter Physics
  • Physics and Astronomy(all)
  • Surfaces and Interfaces
  • Surfaces, Coatings and Films

Fingerprint Dive into the research topics of 'Tight-binding quantum chemical molecular dynamics simulation of boron activation process in crystalline silicon'. Together they form a unique fingerprint.

Cite this