Electronic Structure of Semiconductor and Metal Nanoparticles

摘要

The problem of spatial and energy distribution of charges in a spherical semiconductor/metal nanoparticle is solved ab initio. A significant part of conduction electrons is known to be captured by the traps and oxygen atoms adsorbed on the surface of nanoparticles. As a result, an excessive positive charge inside the nanoparticle causes the generation of an inhomogeneous electric field and, as a consequence, leads to the inhomogeneous distribution of positive and negative charges in the system. The consideration is carried out without any additional simplifications by the minimization of the free energy of the nanoparticle. The equations arisen as a result of minimization have been solved, and the influence of temperature on the distribution of conductivity electrons and positive charges along the nanoparticle radius is determined for nanoparticles of different radii.