Magneto thermoelectric properties of transition metal.bis(dithiolene) wires

Inspired by recent success in experimental synthesis of π-conjugated transition metal.bis.dithiolene (TM.b.DT) wires, their charge- and spin-dependent thermoelectric properties have been investigated using density functional theory (DFT) and nonequilibrium Green's function formalism (NEGF). Mn, Co and Ni are considered as TMs in this study. The metal Ni.b.DT wire has the highest electrical conductance versus chemical potential because of having both α and β spin contribution to the transport. Whereas, because of their perfect spin-filtering efficiency at the Fermi level, the Co and Mn half-metal wires have high spin conductance and spin thermopower. In addition, the final results of charge- and spin-dependent thermoelectric efficiency suggests Co.b.DT and Mn.b.DT wires for promising devices in spin-filtering, charge- and spin-thermoelectric sciences. •A DFT based calculations performed to study Charge- and spin-dependent thermoelectric coefficients of TM.b.DT wires (TM: Mn, Co, Ni).•The metal Ni.b.DT wire has the highest electrical conductance.•The highest charge- and spin-dependent thermoelectric efficiency versus chemical potential belong to the two half metals, the Co.b.DT and Mn.b.DT wires.•Better thermoelectric efficiency of Co/Mn.b.DT wires can be achieved in lower temperatures.