Single-molecule thermoelectric properties susceptibility to environment molecules

ABSTRACT

We have shown that nine environmental molecules, namely H₂O, CH₄, CO, CO₂, N₂O, O₂, N₂, H₂, and Ar, can suppress the electrical and thermal conductance of 1,4-bis(4-pyridyl)benzene (BPB) junction; and they can vary the thermopower (Seebeck), Peltier factor, and figure of merit depending on their type and number. Our density functional theory and non-equilibrium Green’s function based-calculations illustrate that these molecules shift the frontier orbitals of BPB to higher energies due to their electronegativity. Hence, overlooking the influence of the environmental molecules on molecular thermoelectric characteristics may lead to deceptive predictions and misleading conclusions.

KEYWORDS:

• Environment molecules
• charge transport
• thermoelectric
• single-molecule
• DFT-NEGF-TB

Disclosure statement

No conflict of interest was reported by the authors.