Dopant precursor adsorption into single-dimer windows: Towards guided self-assembly of dopant arrays on Si(100)

Abstract

We propose a guided self-assembly process to produce atomically precise arrays of single dopant atoms in lieu of lithographic patterning for quantum computing applications. We investigate molecular precursor adsorption into self-assembled single-dimer window (SDW) adsorption sites formed on Si(100) with density functional theory (DFT). Several relevant dopant precursor (PH3, BCl3, AlCl3, GaCl3) and resist (H, Cl, Br, I) combinations are explored. PH3 adsorbed without barrier on all resists studied, while BCl3 exhibited the largest adsorption barrier, 0.34 eV, with an I resist. Dense arrays of AlCl3 formed within experimentally realizable conditions demonstrating the potential impact of this approach.