Mechanism and energetics of dimerization of SiH2 radicals on H-terminated Si (0 0 1)-(2 × 1) surfaces

Saravanapriyan Sriraman; Pushpa Mahalingam; Eray S. Aydil; Dimitrios Maroudas

doi:10.1016/S0039-6028(03)00869-0

Mechanism and energetics of dimerization of SiH₂ radicals on H-terminated Si (0 0 1)-(2 × 1) surfaces

Saravanapriyan Sriraman, Pushpa Mahalingam, Eray S. Aydil, Dimitrios Maroudas

Chemical Engineering and Materials Science

Research output: Contribution to journal › Article › peer-review

6 Scopus citations

Abstract

The mechanism and energetics are presented of the dimerization of two adsorbed surface SiH₂ groups on the H-terminated Si(001)-(2×1) surface to form Si₂H₄ species during the initial stages of growth in plasma deposition of hydrogenated amorphous silicon (a-Si:H) films. The reactions are observed during classical molecular-dynamics (MD) simulations of a-Si:H film deposition from SiH₂ radical precursors impinging on an initially H-terminated Si(001)-(2×1) surface and substrate temperature, T, over the range 500≤T≤700 K. The Si₂H₄ species resulting from the surface SiH₂ dimerization reactions undergo surface conformational changes resulting in either a non-rotated (NRD) or a rotated dimer (RD) configuration. The RD configuration is found to be the energetically favorable one. The MD simulation results for the structure of the NRD and RD surface Si₂H₄ configurations corroborate with ab initio calculations of optimized adsorption configurations of SiH₂ radicals on crystalline Si surfaces, as well as results of STM imaging of the thermal decomposition of disilane on Si(001).

Original language	English (US)
Pages (from-to)	L623-L630
Journal	Surface Science
Volume	540
Issue number	2-3
DOIs	https://doi.org/10.1016/S0039-6028(03)00869-0
State	Published - Aug 20 2003

Bibliographical note

Funding Information:
This work was supported by the NSF/DoE Partnership for Basic Plasma Science and Engineering (Award nos. DMR-9713280 and ECS-0078711) and by the Camille and Henry Dreyfus Foundation through Camille Dreyfus Teacher-Scholar awards to two of the authors (E.S.A. and D.M.). Fruitful discussions with M.S. Valipa and S. Agarwal are gratefully acknowledged.

Copyright:
Copyright 2008 Elsevier B.V., All rights reserved.

Keywords

Hydrogen atom
Molecular dynamics
Plasma processing
Semiconductor-semiconductor thin film structures
Silicon
Surface chemical reaction

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title = "Mechanism and energetics of dimerization of SiH2 radicals on H-terminated Si (0 0 1)-(2 × 1) surfaces",

abstract = "The mechanism and energetics are presented of the dimerization of two adsorbed surface SiH2 groups on the H-terminated Si(001)-(2×1) surface to form Si2H4 species during the initial stages of growth in plasma deposition of hydrogenated amorphous silicon (a-Si:H) films. The reactions are observed during classical molecular-dynamics (MD) simulations of a-Si:H film deposition from SiH2 radical precursors impinging on an initially H-terminated Si(001)-(2×1) surface and substrate temperature, T, over the range 500≤T≤700 K. The Si2H4 species resulting from the surface SiH2 dimerization reactions undergo surface conformational changes resulting in either a non-rotated (NRD) or a rotated dimer (RD) configuration. The RD configuration is found to be the energetically favorable one. The MD simulation results for the structure of the NRD and RD surface Si2H4 configurations corroborate with ab initio calculations of optimized adsorption configurations of SiH2 radicals on crystalline Si surfaces, as well as results of STM imaging of the thermal decomposition of disilane on Si(001).",

keywords = "Hydrogen atom, Molecular dynamics, Plasma processing, Semiconductor-semiconductor thin film structures, Silicon, Surface chemical reaction",

author = "Saravanapriyan Sriraman and Pushpa Mahalingam and Aydil, {Eray S.} and Dimitrios Maroudas",

note = "Funding Information: This work was supported by the NSF/DoE Partnership for Basic Plasma Science and Engineering (Award nos. DMR-9713280 and ECS-0078711) and by the Camille and Henry Dreyfus Foundation through Camille Dreyfus Teacher-Scholar awards to two of the authors (E.S.A. and D.M.). Fruitful discussions with M.S. Valipa and S. Agarwal are gratefully acknowledged. Copyright: Copyright 2008 Elsevier B.V., All rights reserved.",

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AU - Sriraman, Saravanapriyan

AU - Mahalingam, Pushpa

AU - Aydil, Eray S.

AU - Maroudas, Dimitrios

N1 - Funding Information: This work was supported by the NSF/DoE Partnership for Basic Plasma Science and Engineering (Award nos. DMR-9713280 and ECS-0078711) and by the Camille and Henry Dreyfus Foundation through Camille Dreyfus Teacher-Scholar awards to two of the authors (E.S.A. and D.M.). Fruitful discussions with M.S. Valipa and S. Agarwal are gratefully acknowledged. Copyright: Copyright 2008 Elsevier B.V., All rights reserved.

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N2 - The mechanism and energetics are presented of the dimerization of two adsorbed surface SiH2 groups on the H-terminated Si(001)-(2×1) surface to form Si2H4 species during the initial stages of growth in plasma deposition of hydrogenated amorphous silicon (a-Si:H) films. The reactions are observed during classical molecular-dynamics (MD) simulations of a-Si:H film deposition from SiH2 radical precursors impinging on an initially H-terminated Si(001)-(2×1) surface and substrate temperature, T, over the range 500≤T≤700 K. The Si2H4 species resulting from the surface SiH2 dimerization reactions undergo surface conformational changes resulting in either a non-rotated (NRD) or a rotated dimer (RD) configuration. The RD configuration is found to be the energetically favorable one. The MD simulation results for the structure of the NRD and RD surface Si2H4 configurations corroborate with ab initio calculations of optimized adsorption configurations of SiH2 radicals on crystalline Si surfaces, as well as results of STM imaging of the thermal decomposition of disilane on Si(001).

AB - The mechanism and energetics are presented of the dimerization of two adsorbed surface SiH2 groups on the H-terminated Si(001)-(2×1) surface to form Si2H4 species during the initial stages of growth in plasma deposition of hydrogenated amorphous silicon (a-Si:H) films. The reactions are observed during classical molecular-dynamics (MD) simulations of a-Si:H film deposition from SiH2 radical precursors impinging on an initially H-terminated Si(001)-(2×1) surface and substrate temperature, T, over the range 500≤T≤700 K. The Si2H4 species resulting from the surface SiH2 dimerization reactions undergo surface conformational changes resulting in either a non-rotated (NRD) or a rotated dimer (RD) configuration. The RD configuration is found to be the energetically favorable one. The MD simulation results for the structure of the NRD and RD surface Si2H4 configurations corroborate with ab initio calculations of optimized adsorption configurations of SiH2 radicals on crystalline Si surfaces, as well as results of STM imaging of the thermal decomposition of disilane on Si(001).

KW - Hydrogen atom

KW - Molecular dynamics

KW - Plasma processing

KW - Semiconductor-semiconductor thin film structures

KW - Silicon

KW - Surface chemical reaction

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