This work investigates the adsorption of a PTCDA (3,4,9,10-perylene tetracarboxylic dianhydride) monolayer on a 2 1
S-passivated GaAs(1 0 0) surface with density functional based tight binding (DFTB) calculations. The structure of the first
monolayer is discussed within the restricted class of surface unit cells including a single PTCDA molecule, and the calculated
current–voltage characteristics are used to predict the electronic transport properties of the hybrid system.
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