Nanoscale assembly of silicon-like [Al(As1-xNx)] ySi5-2y alloys: Fundamental theoretical and experimental studies of structural and optical properties

L. Jiang, P. E. Sims, G. Grzybowski, R. T. Beeler, Andrew Chizmeshya, David Smith, John Kouvetakis, Jose Menendez

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Ab initio theoretical simulations of Al(As1-xN x)Si3 alloys, a new class of optoelectronic materials, confirm that these compounds are likely to be disordered via a mechanism that preserves the integrity of the constituent III-V-Si3 tetrahedra but randomizes their orientation in the average diamond lattice of the compound. This type of disorder is consistent with experimental structural data and with the proposed growth mechanism for such alloys, according to which "III:V(SiH3)3" intermediate complexes are formed in the gas phase from reactions between group-III atomic beams and V(SiH 3)3 molecules, delivering the entire III-V-Si3 tetrahedra to the growing film. Experimental optical studies of these Al(As1-xNx)Si3 alloys as well as more general [Al(As1-xNx)]ySi5-2y compounds grown on Si substrates were carried out using spectroscopic ellipsometry. The resulting dielectric functions are found to be similar to broadened versions of their counterparts in pure Si. This broadening may have important practical applications, particularly in photovoltaics, because it dramatically enhances the optical absorption of Si in the visible range of the electromagnetic spectrum. A critical point analysis reveals the existence of direct optical transitions at energies as low as 2.5 eV, well below the lowest direct absorption edge of Si at 3.3 eV. Such transitions are predicted theoretically for perfectly ordered III-V-Si3 compounds, and the experimental results suggest that they are robust against tetrahedra orientational disorder.

Original languageEnglish (US)
Article number045208
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number4
StatePublished - Jul 31 2013

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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