Computer models for amorphous silicon hydrides

Normand Mousseau and Laurent J. Lewis
Phys. Rev. B 41, 3702 – Published 15 February 1990; Erratum Phys. Rev. B 42, 5361 (1990)
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Abstract

A procedure for generating fully coordinated model structures appropriate to hydrogenated amorphous semiconductors is described. The hydrogen is incorporated into an amorphous matrix using a bond-switching process similar to that proposed by Wooten, Winer, and Weaire, which ensures that fourfold coordination is preserved. After each inclusion of hydrogen, the structure is relaxed using a finite-temperature Monte Carlo algorithm. The method is applied to a-Si:H at various hydrogen concentrations. The resulting model structures are found to be in excellent agreement with recent neutron-scattering measurements on a sample with 12 at. % H. Our prescription, which is essentially nonlocal, allows great flexibility and can easily be extended to related systems.

  • Received 3 October 1989

DOI:https://doi.org/10.1103/PhysRevB.41.3702

©1990 American Physical Society

Erratum

Erratum: Computer models for amorphous silicon hydrides

Normand Mousseau and Laurent J. Lewis
Phys. Rev. B 42, 5361 (1990)

Authors & Affiliations

Normand Mousseau and Laurent J. Lewis

  • Département de Physique et Groupe de Recherche sur les Couches Minces, Université de Montréal, Case Postale 6128, Succursale A, Montréal, Québec, Canada H3C 3J7

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Vol. 41, Iss. 6 — 15 February 1990

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