Abstract
Abstract Using nonequilibrium Green's function combined with density functional theory, we investigate the transport properties of a single perylene-3,4,9,10-tetracarboxylic dianhydride (PTCDA) molecular device before and after adsorbing single heavy metal atoms Ni, Pd, Cd, Cu, Zn, and Ag. We find that the adsorption of a single Ni or Pd atom has a slight modulation on the I–V characteristic of the junction. However, the adsorptions of a single Cd, Cu, Zn, and Ag atom can shift the transmission spectra of the junctions obviously leading to the large decrease in the conductance. The results of this study have certain guiding significance for the practical preparation of heavy metal atom sensors for organic molecules in the future.
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