Abstract:
In this thesis the Structural and electronic properties of Cuprous Oxide (Cu2O) is
investigated with density functional theory (DFT) using Quantum Espresso package.
Our study is based on Density Functional Theory (DFT) with the Perdew-Burke-
Ernzerhof (PBE) exchange-correlation functional, Vanderbilt (ultra soft) pseudopotentials
and the plane wave basis set implemented in the Quantum-ESPRESSO package.
The total minimum energy and the total minimum force of Cu2O is calculated
as a function of cutoff energy and K-points sampling. The total minimum energy
per cell is monotonically decreased with increased cutoff energy due to variational
principle. However, this trend can not be predicted from increasing the k-points sampling.
Moreover, the equilibrium lattice constant is calculated using results obtained
from energy convergence test (i.e., 50 Ry and 7 × 7 × 7 ). The computational value
of the equilibrium lattice constant is 4.32 °A. This result is in good agreement with
experimental value which is 4.27 °A. Finally, discussing band structure and density of
state of three dimensional Cu2O, the electrical property of three dimensional Cu2O
is determined based on energy band gap.
