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Ab-initio study of cation-rich InP(001) and GaP(001) surface reconstructions and iodine adsorption A. V. Bakulin, A. N. Ponomarev, S. E. Kulkova

By: Bakulin, Alexander VContributor(s): Ponomarev, A. N | Kulkova, Svetlana EMaterial type: ArticleArticleSubject(s): фосфид индия | фосфид галлия | адсорбция | теория функционала плотностиGenre/Form: статьи в журналах Online resources: Click here to access online In: IOP Conference Series: Materials Science and Engineering Vol. 77. P. 012004 (1-5)Abstract: Atomic and electronic structures for a number of InP and GaP (001) surface geometries were studied within the density functional theory (DFT) in order to reexamine the energy stability of surface reconstructions in the cation-rich limit. It is shown that in both cases the mixed dimer (2×4) reconstruction is the energetically favored in the cation rich limit. The ζ(4×2) reconstruction has the lowest surface energy among considered (4×2) surface structures. Comparative theoretical study of iodine adsorption on the semiconductor surface with ζ(4×2) and mixed dimer (2×4) structures was performed. It was shown that iodine prefers to be bonded with dimerized cation atoms irrespective on the surface reconstruction.
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Atomic and electronic structures for a number of InP and GaP (001) surface geometries were studied within the density functional theory (DFT) in order to reexamine the energy stability of surface reconstructions in the cation-rich limit. It is shown that in both cases the mixed dimer (2×4) reconstruction is the energetically favored in the cation rich limit. The ζ(4×2) reconstruction has the lowest surface energy among considered (4×2) surface structures. Comparative theoretical study of iodine adsorption on the semiconductor surface with ζ(4×2) and mixed dimer (2×4) structures was performed. It was shown that iodine prefers to be bonded with dimerized cation atoms irrespective on the surface reconstruction.

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