Effect of electrode type on electric and thermoelectric properties of M@C₆₀: M = P, As, and Se

Investigation electron transport via molecular nanoscale junctions is one of the fundamental steps in developing improved high-performance thermoelectric materials for cooling and converting waste heat into electricity. Density functional theory (DFT) and non-equivalent Green’s function are applied to investigate the electric and thermoelectric properties of Fullerene [Formula: see text] doped with three metalloid ions from the periodic table. The M@C[Formula: see text] (M = P, As and Se) systems have two types of electrodes (gold and graphene). The results show that the electric conductance of G with gold leads is higher than the conductance attached to the graphene leads. Also, [Formula: see text] doped by Se is the best compared with P and as for both gold and graphene electrodes. Moreover, the calculations of HOMO-LUMO resonance shifted toward the high energy (low wavelength) in order [Formula: see text] due to the electronegativity, which is ordering [Formula: see text], with the Fano-resonance fixed around E–E[Formula: see text]. Meanwhile, the value of Seebeck coefficient S for graphene leads is higher than S linked to the gold lead. Also, the merit figure for ZT and thermal electricity has been investigated.