College of Education for Pure Sciences, University of Kirkuk discussed a master dissertation on the first principles of the structural and electronic properties of hexagonal ZnO nanosheets by the postgraduate student, Mrs. Randa Saad Ahmed.

The dissertation aimed at calculating the structural and electronic properties, energy gaps, and total and partial state densities of hexagonal (ZnO) nanosheets similar to hexagonal graphene using a small cell (1×1×1) and a large cell (3×3×3), ( 3×3×1) and calculate the optical properties using the (CASTEP) program in two ways: the approximation method (GGA-PBE) and the hybrid (HSE03) approximation method, based on the functional density theory (DFT) and comparing the difference between the two approximations.

The dissertation concluded that the energy gap using the GGA-PBE approximation amounts to (1.742 eV) at point (G) in the first Berlion region and that it becomes almost double (2.79 eV) in the hybrid approximation at the same point G in the first Berlion region and that the ( The hybrid HSE03 reduces the energy gap error caused by the GGA-PBE approximation.