FIRST PRINCIPLES STUDY OF THE STRUCTURAL AND ELECTRONIC PROPERTIES OF POLYMORPHS OF CUI
Keywords:
CuI, Density functional theory, Cohesive energy, Formation energy, Electronic structure.Abstract
The structural and electronic properties of zinc blende, rock-salt, and wurtzite polymorphs of Copper (I) Iodide (CuI) were investigated using first-principles calculations within the framework of Density Functional Theory (DFT). The calculated lattice constants were found to be in good agreement with experimental values. Energy–volume calculations revealed that the zinc blende and wurtzite structures are energetically more stable and thus preferred over the rock-salt structure at ambient pressure. Both zinc blende and wurtzite polymorphs exhibited a direct band gap at zero and finite pressures, whereas the rock-salt structure displayed a metallic band structure. Additionally, the cohesive and formation energies of each structure were computed to further evaluate their stability. The findings of this study are consistent with previously reported experimental and theoretical results, thereby validating the accuracy of the adopted computational approach.
