The role of the organic layer functionalization in the formation of silicon/organic layer/metal junctions with coinage metals

M. F. JUÁREZ; F. A. SORIA; E. M. PATRITO; P. PAREDES OLIVERA

ROYAL SOC CHEMISTRY

Año: 2011 vol. 13 p. 21411 - 21411

div class="denialmessage_middleImage_s13" style=""> The design of silicon/alkyl layer/metal junctions for the formation of optimal top metal contacts requires knowledge of the mechanistic and energetic aspects of the interactions of metal atoms with the modified surface. This involves (a) the interaction of the metal with the terminal groups of the organic layer, (b) the diffusion of metal atoms through the organic layer and (c) the reactions of metal atoms with the silicon surface atoms. The diffusion through the monolayer and the metal catalyzed breakage of Si?C bonds must be avoided to obtain high quality junctions. In this work, we performed a comprehensive density functional theory investigation to identify the reaction pathways of all these processes. In the absence of a reactive terminal group, gold atoms may penetrate through a compact