Structure and Properties of Copper Pyrophosphate by First-Principle Calculations.

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.