Investigate the electrical and thermoelectric properties of M@C60 where (M=Co, Ni): A DFT study

Abstract

Density functional theory combined with nonequivalent greens function was carried out to study the M@C60 single-molecule junctions between two gold electrodes, where M=Co and Ni. Our result shows that the transmission coefficient T(E) is smooth for bare C60 without any extra peak between the HOMO -LUMO gap. Otherwise, when doped the C60 with transition metal Co and Ni there are two and three peaks appear between the HOMO -LUMO gap for Ni and Co metal respectively. The seebeck increased with doping by Co and Ni metal as well as thermal efficiency increased. So, the doping by transition metal are very important to enhancement of the Seebeck coefficient S and figure of merit ZT.Density functional theory combined with nonequivalent greens function was carried out to study the M@C60 single-molecule junctions between two gold electrodes, where M=Co and Ni. Our result shows that the transmission coefficient T(E) is smooth for bare C60 without any extra peak between the HOMO -LUMO gap. Otherwise, when doped the C60 with transition metal Co and Ni there are two and three peaks appear between the HOMO -LUMO gap for Ni and Co metal respectively. The seebeck increased with doping by Co and Ni metal as well as thermal efficiency increased. So, the doping by transition metal are very important to enhancement of the Seebeck coefficient S and figure of merit ZT.

Keywords

• c60
• endohedral fullerene
• dft
• ni
• co