Theoretical investigation of thermoelectric properties of methyl blue-based molecular junctions.

Thermoelectric properties of a family of methyl blue-based molecular junctions were theoretically studied using a combination of density functional theory (DFT) methods, and quantum transport theory (QTT). Employing different numbers of amino groups not only proves itself as a powerful strategy for controlling the transport behaviour and lifting the transmission coefficient T ( E ) from 1.91 × 10 -5 to 7.45 × 10 -5 with increasing the amino groups from zero to four, but also it enhances the thermoelectric properties of these molecules, since it increases the Seebeck coefficient ( S ) from 106.8 to 202.4 μV K -1 and the electronic figure of merit ( Z el T ) has been raised from 0.15 to 0.35, making these molecules promising candidates for thermoelectric applications.