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 article

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 - May 15 2005
Event12th International Conference on Solid Films and Surfaces - Hammatsu, Japan
Duration: Jun 21 2004Jun 25 2004

Fingerprint

Boron
Silicon
Molecular dynamics
Chemical activation
Crystalline materials
Vacancies
Atoms
Crystal lattices
Computer simulation
Crystals
Electronic states
Doping (additives)
Temperature
Electrons

All Science Journal Classification (ASJC) codes

  • Surfaces, Coatings and Films

Cite this

Tight-binding quantum chemical molecular dynamics simulation of boron activation process in crystalline silicon. / Masuda, Tsuyoshi; Sasata, Katsumi; Elanany, Mohamed; Koyama, Michihisa; Kubo, Momoji; Miyamoto, Akira.

In: Applied Surface Science, Vol. 244, No. 1-4, 15.05.2005, p. 30-33.

Research output: Contribution to journalConference article

Masuda, Tsuyoshi ; Sasata, Katsumi ; Elanany, Mohamed ; Koyama, Michihisa ; Kubo, Momoji ; Miyamoto, Akira. / Tight-binding quantum chemical molecular dynamics simulation of boron activation process in crystalline silicon. In: Applied Surface Science. 2005 ; Vol. 244, No. 1-4. pp. 30-33.
@article{a9cd850f3f734982ae43040b2e19c90a,
title = "Tight-binding quantum chemical molecular dynamics simulation of boron activation process in crystalline silicon",
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.",
author = "Tsuyoshi Masuda and Katsumi Sasata and Mohamed Elanany and Michihisa Koyama and Momoji Kubo and Akira Miyamoto",
year = "2005",
month = "5",
day = "15",
doi = "10.1016/j.apsusc.2004.10.062",
language = "English",
volume = "244",
pages = "30--33",
journal = "Applied Surface Science",
issn = "0169-4332",
publisher = "Elsevier",
number = "1-4",

}

TY - JOUR

T1 - Tight-binding quantum chemical molecular dynamics simulation of boron activation process in crystalline silicon

AU - Masuda, Tsuyoshi

AU - Sasata, Katsumi

AU - Elanany, Mohamed

AU - Koyama, Michihisa

AU - Kubo, Momoji

AU - Miyamoto, Akira

PY - 2005/5/15

Y1 - 2005/5/15

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=15844427652&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=15844427652&partnerID=8YFLogxK

U2 - 10.1016/j.apsusc.2004.10.062

DO - 10.1016/j.apsusc.2004.10.062

M3 - Conference article

AN - SCOPUS:15844427652

VL - 244

SP - 30

EP - 33

JO - Applied Surface Science

JF - Applied Surface Science

SN - 0169-4332

IS - 1-4

ER -