Thermoelectric Properties of Oligoyne-Molecular Wires

Abstract

Abstract Oligoynes are prototype molecular wires due to their conjugated system and the coherent tunneling transport, which aids this type of wires to transfer charges over long distances. The electric and thermoelectric characteristics for a series of Oligoyne molecular wires ((n) 3, 5, 7 and 9) are studied to explore the fundamental transport mechanisms for electrons crossing through single molecules, we probed both the electrical conductance and Seebeck coefficient for Au|molecule|Au configurations using the density functional theory (DFT). Our results not only confirmed the expected exponential decrease of conductance with the number n of triple bonds, according to the formula G n = A e −β n , but also demonstrated that the linear increase in the Seebeck coefficient S n with the number of triple bonds.