Effect of Structural Modifications on the Electronic Characteristics of Cadmium Oxide
DFT study of Oxygen deficit CdO
Keywords:
DFT, CdO, Oxyegn-deficiency, Super cell, Band Structure, Density of StatesAbstract
The density function theoretical approach has been utilized for investigating the effect of oxygen deficiency on the electronic and optical characteristics of CdO. For this purpose, Graphical User Inter-phase (GUI) of Quantum Espresso i.e. BURAI 1.3 is used first to estimate the lattice parameters of CdO that are in total agreement with earlier experimental and/or theoretical findings i.e calculations show that SCF converges with total energy value of -586.6300 After creating a CdO super cell initially with a [2x1x1] scale, the changed properties of CdO were then evaluated at the supercell level to determine the impact of oxygen deficit on the electronic features of CdO. The results reveal that creating oxygen vacancy at supercellular level significantly affects the electronic characteristics of CdO as the conduction and valance band gap has lesser value after modification in the CdO structure. Furtherance to it, the depicted picture of band structure and state densities confirmed the semi-conducting characteristics of CdO because of presence of direct band gap at 1.30 eV after O-vacancy. Due to the aforementioned structural changes, an increase in conductivity and electron movement is expected. However, it is determined that the lattice constants' findings are reliable, and the behavior of CdO remains nonmagnetic and semiconducting on inducing oxygen vacancies.
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