EQUILIBRIUM STRUCTURE AND MIGRATION OF A SINGLE DIMER VACANCY ON THE SI(001) SURFACE

被引：18

作者：

JEONG, MS

LEE, YH

HWANG, YG

机构：

[1] JEONBUK NATL UNIV,SEMICOND PHYS RES CTR,CHONJU 560756,SOUTH KOREA

[2] WONKWANG UNIV,DEPT PHYS,IRI 570749,SOUTH KOREA

来源：

PHYSICAL REVIEW B | 1995年 / 51卷 / 23期

关键词：

D O I：

10.1103/PhysRevB.51.17151

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We study the equilibrium structure of the Si(001) surface with a single dimer vacancy and the migration of the dimer vacancy using a tight-binding total energy scheme. The calculated Si(001) surface has p(2×2) ordering, in good agreement with experiments. With a single dimer vacancy, we find three equilibrium structures; nonbonding, rebonding, and weak bonding. The local electronic density of states reveals that the nonbonding model does not show deep gap states, in good agreement with experiments. We also study the migration of a single dimer vacancy. We compare the bond-breaking mechanism and the place-exchange mechanism. The energy barriers of the place-exchange and bond-breaking mechanisms are 1.90 and 1.18 eV, respectively, which is in contrast with the general belief that the place-exchange mechanism is favored over the bond-breaking mechanism. These results are further compared to other theoretical calculations and experimental results. © 1995 The American Physical Society.

引用

页码：17151 / 17157

页数：7

共 25 条

[1]

Appelbaum J.A., Baraff G.A., Hamman D.R., Phys. Rev. B, 15, (1977)

[2]

Appelbaum J.A., Hamman D.R., Surf. Sci., 74, (1978)

[3]

Schlier R.E., Farnsworth H.E., J. Chem. Phys., 30, (1959)

[4]

Hamers R.J., Tromp R.M., Demuth J.E., Phys. Rev. B, 34, (1986)

[5]

Wolkow R.A., Phys. Rev. Lett., 68, (1992)

[6]

Northrup J.E., Phys. Rev. B, 47, (1993)

[7]

Oh D.H., Lee Y.H., J. Kor. Phys. Soc., 28, (1995)

[8]

Gryko J., Allen R.E., (2x1)→c(4x2) transition at the Si(100) surface: a first-principles-based Monte Carlo study, Physica B: Condensed Matter, 194-196, (1994)

[9]

Hamers R.J., Koehler U.K., Determination of the local electronic structure of atomic-sized defects on Si(001) by tunneling spectroscopy, Journal of Vacuum Science & Technology A: Vacuum, Surfaces, and Films, 7, (1989)

[10]

Tromp R.M., Hamers R.J., Demuth J.E., Phys. Rev. Lett., 55, (1985)

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