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

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... lectronegativity. Hence, overlooking the influence of the environmental molecules on molecular thermoelectric characteristics may lead to deceptive predictions and misleading conclusions.