Electron properties of 13-atom nanoparticle superlattices

Abstract

A density functional theory (DFT) study of electronic properties and Seebeck coefficient S of d-metal (Au, Ag, Pt, Pd, Ta) 13-atom nanoparticle superlattices is presented. The geometry optimization, calculations of electronic structure and density of electron states (DOS) was performed in DFT generalized gradient approximation in Perdiew-Burke-Ernzerhoff form (GGA-PBE) with full relativistic pseudopotentials. From the band structure S values are calculated using semi-classical Boltzmann equation in τ approximation. A size-dependent appearance of features in DOS near Fermi level is shown. The influence of these features on S is discussed. Potential usage of such model materials with strong DOS features near Fermi level as a source of varied energy monochromatic photons in metal insulator semiconductor structures for resonant excitation of long-lived forbidden states, including nuclear ones is discussed.