First-principles study of structural, electronic and optoelectronic properties of Ag-doped Cu2O alloys: TB-mBJ insights

The structural, electronic and optical properties of Cu[Formula: see text]Ag[Formula: see text]O alloys ([Formula: see text], 0.25, 0.50, 0.75 and 1) have been investigated under the framework of the density functional theory (DFT), where the exchange and correlation potential is defined by the generalized gradient approximation of TB-mBJ (TB-mBJ-GGA). The equilibrium lattice constant ([Formula: see text]), bulk modulus ([Formula: see text]) and its first-pressure derivative ([Formula: see text]) are determined for each Cu[Formula: see text]Ag[Formula: see text]O alloys ([Formula: see text], 0.25, 0.50, 0.75 and 1). Based on the equilibrium lattice parameters, the electronic structure of Ag-doped Cu 2 O alloys is investigated in order to identify the electronic behavior of each compound; this leads to the fact that all Cu 2 O, Cu[Formula: see text]Ag[Formula: see text]O, CuAgO, Cu[Formula: see text]Ag[Formula: see text]O and Ag 2 O compounds are semiconductors. Furthermore, the optical properties of these compounds are calculated such as the complex dielectric constant, the complex refractive index, the absorption coefficient and the optical reflectivity.