DFT study of structural, electronic, optical, and electrical properties
of CuO based on GGA+U and TB-mBJ approximations
Abstract
The structural, electronic, optical, and electrical properties of CuO
were studied using the density functional theory (DFT) based on the Full
Potential Linearized Augmented Plane Wave (FP-LAPW) method as
implemented in the Wien2k code. The structural parameters are optimized
by using the 4D-optimize option and the PBE-sol functional. The
electronic and optical properties were analysed adopting Generalized
Gradient approximation plus the screened Coulomb interaction (GGA+U) and
the modified Becke-Johnson (GGA-TB-mBJ) potential for comparison. The
calculated band energies have been used with the Boltzmann transport
equation to calculate the thermoelectric properties. It is shown that
the gap energy obtained by the (TB-mBJ) approximation potential is 2.02
eV more close to the experimental values comparing to that given by the
GGA+U (Eg=1.57 eV). The optical properties reveal a high absorption
coefficient in the UV region with an average transmittance of around
65% in the visible range, which covers a high range of light using
TB-mBJ exchange potential and an average reflectivity of approximately
18% in visible light. The CuO conductivity is limited by the carrier
mobility at low temperature and primarily defined by the carrier
concentration at high temperature. These properties make CuO a promising
material for solar cell applications as an absorbent layer and
antireflection coating.