Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 21, Issue 44, Pages 24584-24591Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c9cp04304g
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Funding
- Fundacao de Amparo a Pesquisa do Estado de Sao Paulo (FAPESP) [2017/02317-2]
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The electronic transport properties in molecular heterojunctions are intimately connected with the molecular conformation between the electrodes, and the electronic structure of the molecule/electrode interface. In this work, we perform an ab initio density-functional-theory investigation of the structural and transport properties through self-assembled CuPc molecules sandwiched between gold contacts with (111) surfaces. We demonstrated (i) a tunneling regime ruled by the pi orbitals of the aromatic rings of CuPc molecules; and (ii) a high variation (up to two orders of magnitude) of the current density with the orientation of the CuPc molecules relative to the gold surface. The source of this variation is the geometrical dependence of the energy of the highest-occupied-molecular-orbital with respect to the chemical potential of the metal and the generation of intra-molecular transport channels for a configuration with CuPc molecules tilted with respect to the gold surface.
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