DC pole | Wartość | Język |
dc.contributor.author | Majtyka-Piłat, Anna | - |
dc.contributor.author | Wojtyniak, Marcin | - |
dc.contributor.author | Laskowski, Łukasz | - |
dc.contributor.author | Chrobak, Dariusz | - |
dc.date.accessioned | 2022-02-21T10:25:07Z | - |
dc.date.available | 2022-02-21T10:25:07Z | - |
dc.date.issued | 2022 | - |
dc.identifier.citation | "Materials", 2022, iss. 3, art. no. 842, s. 1-9 | pl_PL |
dc.identifier.issn | 1996-1944 | - |
dc.identifier.uri | http://hdl.handle.net/20.500.12128/22720 | - |
dc.description.abstract | Investigated the structural, electronic, and magnetic properties of copper pyrophosphate
dihydrate (CuPPD) by the first-principle calculations based on the density functional theory (DFT).
Simulations were performed with the generalized gradient approximation (GGA) of the exchangecorrelation
functional (Exc) supplemented by an on-site Coulomb self-interaction (U–Hubbard term).
It was confirmed that the GGA method did not provide a satisfactory result in predicting the electronic
energy band gap width (Eg) of the CuPPD crystals. Simultaneously, we measured the Eg of CuPPD
nanocrystal placed inside mesoporous silica using the ultraviolet–visible spectroscopy (UV–VIS)
technique. The proposed Hubbard correction for Cu-3d and O-2p states at U = 4.64 eV reproduces the
experimental value of Eg = 2.34 eV. The electronic properties presented in this study and the results of
UV–VIS investigations likely identify the semiconductor character of CuPPD crystal, which raises the
prospect of using it as a component determining functional properties of nanomaterials, including
quantum dots. | pl_PL |
dc.language.iso | en | pl_PL |
dc.rights | Uznanie autorstwa 3.0 Polska | * |
dc.rights.uri | http://creativecommons.org/licenses/by/3.0/pl/ | * |
dc.subject | nanocrystals | pl_PL |
dc.subject | nanoreactors | pl_PL |
dc.subject | DFT | pl_PL |
dc.subject | electronic properties | pl_PL |
dc.subject | magnetic properties | pl_PL |
dc.title | Structure and Properties of Copper Pyrophosphate by First-Principle Calculations | pl_PL |
dc.type | info:eu-repo/semantics/article | pl_PL |
dc.identifier.doi | 10.3390/ma15030842 | - |
Pojawia się w kolekcji: | Artykuły (WNŚiT)
|