An interatomic potential model for molecular dynamics simulation of silicon etching by Br+-containing plasmas
An interatomic potential model for Si–Br systems has been developed for performing classical molecular dynamics (MD) simulations. This model enables us to simulate atomic-scale reaction dynamics during Si etching processes by Br+-containing plasmas such as HBr and Br2 plasmas, which are frequently u...
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Veröffentlicht in: | Journal of applied physics 2008-10, Vol.104 (7) |
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Hauptverfasser: | , , , |
Format: | Artikel |
Sprache: | eng |
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Zusammenfassung: | An interatomic potential model for Si–Br systems has been developed for performing classical molecular dynamics (MD) simulations. This model enables us to simulate atomic-scale reaction dynamics during Si etching processes by Br+-containing plasmas such as HBr and Br2 plasmas, which are frequently utilized in state-of-the-art techniques for the fabrication of semiconductor devices. Our potential form is based on the well-known Stillinger–Weber potential function, and the model parameters were systematically determined from a database of potential energies obtained from ab initio quantum-chemical calculations using GAUSSIAN03. For parameter fitting, we propose an improved linear scheme that does not require any complicated nonlinear fitting as that in previous studies [H. Ohta and S. Hamaguchi, J. Chem. Phys. 115, 6679 (2001)]. In this paper, we present the potential derivation and simulation results of bombardment of a Si(100) surface using a monoenergetic Br+ beam. |
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ISSN: | 0021-8979 1089-7550 |
DOI: | 10.1063/1.2990070 |