Structure and Properties of Copper Pyrophosphate by First-Principle Calculations

Anna Majtyka-Piłat; Marcin Wojtyniak; Łukasz Laskowski; Dariusz Chrobak

doi:10.3390/ma15030842

Structure and Properties of Copper Pyrophosphate by First-Principle Calculations

Materials (Basel). 2022 Jan 22;15(3):842. doi: 10.3390/ma15030842.

Authors

Anna Majtyka-Piłat¹, Marcin Wojtyniak², Łukasz Laskowski³, Dariusz Chrobak¹

Affiliations

¹ Institute of Materials Engineering, Faculty of Science and Technology, University of Silesia in Katowice, 75 Pułku Piechoty 1A, 41-500 Chorzow, Poland.
² Institute of Physics-Center for Science and Education, Silesian University of Technology, Krasińskiego 8, 40-019 Katowice, Poland.
³ Institute of Nuclear Physics Polish Academy of Sciences, 31-342 Cracow, Poland.

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 exchange-correlation functional (E_xc) 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 (E_g) of the CuPPD crystals. Simultaneously, we measured the E_g 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 E_g = 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.

Keywords: DFT; electronic properties; magnetic properties; nanocrystals; nanoreactors.

Abstract

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