Dopant Precursor Adsorption into Single-Dimer Windows: Towards Guided Self-Assembly of Dopant Arrays on Si(100)

Abstract

Atomically precise dopant arrays in Si are being pursued for solid-state quantum computing applications. We propose a guided self-assembly process to produce atomically precise arrays of single dopant atoms in lieu of lithographic patterning. We leverage the self-assembled c(4x2) structure formed on Br- and I-Si(100) and investigate molecular precursor adsorption into the generated array of single-dimer window (SDW) adsorption sites with density functional theory (DFT). The adsorption of several technologically relevant dopant precursors (PH${}_3$, BCl${}_3$, AlCl${}_3$, GaCl${}_3$) into SDWs formed with various resists (H, Cl, Br, I) are explored to identify the effects of steric interactions. PH${}_3$ adsorbed without barrier on all resists studied, while BCl${}_3$ exhibited the largest adsorption barrier, 0.34 eV, with an I resist. Dense arrays of AlCl${}_3$ were found to form within experimentally realizable conditions demonstrating the potential for the proposed use of guided self-assembly for atomically precise fabrication of dopant-based devices.

arXiv comment(18 pages, 4 figures)

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