Abstract
Abstract In this work within the framework of the density functional theory and the method of nonequilibrium Green’s functions the dependences of the total energy of molecules C80-SET and (Sc3N)@C80 - SET on their total charge, the dependence of the total energy from the gate voltage and the stability diagram of the single-electron transistor have been determined. It is noted that for transition to switch to on mode (Sc3N)@C80-SET it is necessary to apply the gate voltage in the range from 0.019 ≤ VG ≤ 5.940 with the bias voltage -2.040 ≤ VSD ≤ 2.155 V. Considering that at values of bias voltage equal to –0.381 ≤ VSD ≤ 0.533 V there is no voltage on the substrate (VG = 0 V) and electric current does not flow. It is shown that the total energy at negative values of charge is higher than at positive charges and that the area of the Coulomb rhombus in fullerene with scandium nitride is 5.3 times larger than in “pure” fullerene.