Electron properties of 13-atom nanoparticle superlattices
| Autor: | U.N. Kurelchuk, O. S. Vasilyev, P. V. Borisyuk |
|---|---|
| Rok vydání: | 2020 |
| Předmět: |
Materials science
Condensed matter physics Mechanical Engineering Fermi level 02 engineering and technology Electron Electronic structure 010402 general chemistry 021001 nanoscience & nanotechnology Condensed Matter Physics 01 natural sciences Boltzmann equation 0104 chemical sciences Condensed Matter::Materials Science symbols.namesake Mechanics of Materials Seebeck coefficient Atom symbols General Materials Science Density functional theory 0210 nano-technology Electronic band structure |
| Zdroj: | Materials Letters. 262:127100 |
| ISSN: | 0167-577X |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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