Selenium and tellurium have recently been proposed as alternatives to sulfur anchoring groups for self-assembly of organic molecules on noble-metal substrates. Here, we conduct quantum transport calculations for a single biphenyl molecule anchored on Au (111) electrodes with thiolate, selenolate, and telluride terminal groups taking into account both dispersive interactions and spin–orbit coupling. The numerical results show that the current through the junction decreases by increasing the atomic number of the chalcogen atom due to nanoscale charge localization as revealed in transmission eigenstates analysis. The effect of spin–orbit coupling becomes more pronounced by increasing the atomic number of the chalcogen atom. Clear current rectification is obtained when the molecule is asymmetrically connected to the electrodes using different chalcogen atoms. These findings can be useful in exploring transport properties of organic molecules adsorbed on metallic surfaces using alternatives to sulfur chalcogen atoms.
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