DFT study on the structural, electronic, optical, and electrical properties of CuO based on GGA+U and TB-mBJ approximations

Abstract

Using the Wien2k code based on Full Potential Linearized Augmented Plane Wave approach, the density functional theory was used to examine the structural and opto-electronic properties of CuO. The 4D-optimize option and the Perdew–Burke–Ernzerhof (PBE)-sol functional are used to optimize the structural parameters. Generalized Gradient Approximation (GGA) with PBE-scheme along with the screened Coulomb interaction [Formula: see text] and modified Becke–Johnson (GGA–TB-mBJ) potential was performed for the overall calculations. The computed band energies were taken as the key input to extract the transport properties with the help of the Boltzmann transport equation. In contrast to the gap energy provided by the [Formula: see text] ([Formula: see text][Formula: see text]eV), it is demonstrated that the gap energy produced by the TB-mBJ is [Formula: see text][Formula: see text]eV, which is close to the experimental data. The optical characteristics show a high absorption coefficient in the ultraviolet region, an average transmittance of about 65% in the visible range, which covers a wide spectrum of light, and an average reflectance of about 18% in visible light. At low temperatures, the carrier mobility limits the CuO conductivity, whereas, at high temperatures, the carrier concentration dominates. CuO is a potential material for solar cell applications as an absorbent layer and antireflection coating due to these characteristics.