Semiempirical self consistent calculations of GaAs[III] surface reconstructions

Shashikala Das; D. L. Dorsey

doi:10.1117/12.637051

16 December 1992 Semiempirical self consistent calculations of GaAs[III] surface reconstructions

Shashikala Das, D. L. Dorsey

Proceedings Volume 1622, Emerging Optoelectronic Technologies; (1992) https://doi.org/10.1117/12.637051
Event: Emerging OE Technologies, Bangalore, India, 1991, Bangalore, India

Abstract

Self-consistent semiempirical Molecular Orbital Programs MOPAC and MOSOL are used for studying the surface restructuring and energetics of gallium arsenide substrates. The total energy calculations of different cluster sizes to determine the binding energy of surface layer arsenic atoms indicate that proper bulk termination of the surface and inclusion of second nearest neighbors is very important. The comparison of our results with ab initio results is encouraging and indicates the potential of this approach for studying surface restructuring in semiconductors.

Citation Download Citation

Shashikala Das and D. L. Dorsey "Semiempirical self consistent calculations of GaAs[III] surface reconstructions", Proc. SPIE 1622, Emerging Optoelectronic Technologies, (16 December 1992); https://doi.org/10.1117/12.637051

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