Electronic and thermal properties of Biphenyl molecules

• Transport properties of a single Biphenyl molecule coupled to two contacts.
• Calculation have been made by using a tight-binding Hamiltonian.
• Transmission probability, current and thermoelectrical power are obtained.
• We observe semiconductor behavior for certain values of junctions.
• We observe semiconductor behavior for certain angle between the two rings.

Transport properties of a single Biphenyl molecule coupled to two contacts are studied. We characterise this system by a tight-binding Hamiltonian. Based on the non-equilibrium Green’s functions technique with a Landauer–Büttiker formalism the transmission probability, current and thermoelectrical power are obtained. We show that the Biphenyl molecule may have semiconductor behavior for certain values of the electrode–molecule–electrode junctions and different values of the angle between the two rings of the molecule. In addition, the density of states (DOS) is calculated to compare the bandwidths with the profile of the transmission probability. DOS allows us to explain the asymmetric shape with respect to the molecule’s Fermi energy.