The role of SiH3 diffusion in determining the surface smoothness of plasma-deposited amorphous Si thin films: An atomic-scale analysis

Mayur S. Valipa, Tamas Bakos, Eray Aydil, Dimitrios Maroudas

Research output: Contribution to journalConference article

Abstract

Device-quality hydrogenated amorphous silicon (a-Si:H) thin films grown under conditions where the SiH3 radical is the dominant deposition precursor are remarkably smooth, as the SiH3 radical is very mobile and fills surface valleys during its diffusion on the a-Si:H surface. In this paper, we analyze atomic-scale mechanisms of SiH3 diffusion on a-Si: H surfaces based on molecular-dynamics simulations of SiH3 radical impingement on surfaces of a-Si:H films. The computed average activation barrier for radical diffusion on a-Si:H is 0.16 eV. This low barrier is due to the weak adsorption of the radical onto the a-Si:H surface and its migration predominantly through overcoordination defects; this is consistent with our density functional theory calculations on crystalline Si surfaces. The diffusing SiH3 radical incorporates preferentially into valleys on the a-Si:H surface when it transfers an H atom and forms a Si-Si backbond, even in the absence of dangling bonds.

Original languageEnglish (US)
Article numberA3.2
Pages (from-to)37-42
Number of pages6
JournalMaterials Research Society Symposium Proceedings
Volume862
StatePublished - Dec 1 2005
Event2005 Materials Research Society Spring Meeting - San Francisco, CA, United States
Duration: Mar 28 2005Apr 1 2005

Fingerprint

Plasmas
Thin films
thin films
valleys
Dangling bonds
impingement
Amorphous silicon
amorphous silicon
Density functional theory
Molecular dynamics
Chemical activation
activation
molecular dynamics
density functional theory
Crystalline materials
Adsorption
Atoms
Defects
adsorption
defects

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering

Cite this

The role of SiH3 diffusion in determining the surface smoothness of plasma-deposited amorphous Si thin films : An atomic-scale analysis. / Valipa, Mayur S.; Bakos, Tamas; Aydil, Eray; Maroudas, Dimitrios.

In: Materials Research Society Symposium Proceedings, Vol. 862, A3.2, 01.12.2005, p. 37-42.

Research output: Contribution to journalConference article

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AB - Device-quality hydrogenated amorphous silicon (a-Si:H) thin films grown under conditions where the SiH3 radical is the dominant deposition precursor are remarkably smooth, as the SiH3 radical is very mobile and fills surface valleys during its diffusion on the a-Si:H surface. In this paper, we analyze atomic-scale mechanisms of SiH3 diffusion on a-Si: H surfaces based on molecular-dynamics simulations of SiH3 radical impingement on surfaces of a-Si:H films. The computed average activation barrier for radical diffusion on a-Si:H is 0.16 eV. This low barrier is due to the weak adsorption of the radical onto the a-Si:H surface and its migration predominantly through overcoordination defects; this is consistent with our density functional theory calculations on crystalline Si surfaces. The diffusing SiH3 radical incorporates preferentially into valleys on the a-Si:H surface when it transfers an H atom and forms a Si-Si backbond, even in the absence of dangling bonds.

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