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 States
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.
S. A. Gursal, et al., Investigating the effects of adding CdO nano particles on the neutron shielding efficacy of the HDPE, Radiation Physics and Chemistry, vol. 177, pp. 109145- 109145, 2020.
S. A. Gursal, et al., On the neutron shielding efficncy of the flexible silicone infused with CdO nanoparticle Radiation Physics and Chemistry, vol. 202, pp. 110555-110564, 2023.
B. K. Lokhnde, P. Patil, and M. Uplan, Studies on the cadmium oxide sprayed thin films deposited through the a non-aqueous medium, Materials Chemistry and Physics, vol. 84, no. 2, pp. 238-242, 2004.
C. A. Hampel and G. G. Hawley, The encyclopedia of chemistry, in The Encyclopedia of Chemistry,3rd edition,Van Nostrand Reinhold, 1973.
A. Irfan, et al., A Potential Approach to Enhance the Seebeck Coefficient of UHMWPE by Using Graphene Oxide, Non-Metallic Material Science, vol. 2, pp. 21-27, 2020.
H. A. Khan, et al., Spectroscopic and the sub-optical band gap properties of the e-beam irradiated the ultra-high molecular weight polyethylene, Radiation Physics & Chemistry, vol. 117, pp. 172-177,2015.
M.S. Mehmood, et al., UHMWPE band-gap properties-II: Effect of post e-beam irridation real time shelf aging in air, Radiation Physics and Chemistry, vol. 159, pp. 231-237,2019.
D. Speaks et al., "Fermi level stabilization energy in cadmium oxide," Journal of Applied Physics, vol. 107, no.11, pp. 1137061-1137066, 2010.
C. Ambrosch and J. O. Sofo, Study the linear optical properties of solids within the full potential linearized augmented plane wave method," Computer Physics Communications, vol. 175, no. 1, pp. 1-14, 2006.
P. King et al., Valence-band electronic structure of the CdO, ZnO, and MgO from the x-ray photoemission spectroscopy and quasi-particle-corrected density-functional theory calculations, Physical Review B, vol. 79, no. 20, pp. 2052051-2052066, 2009.
S. Karmakar, S. K. Kundu, and G. Taki, The Bandgap study of defects induced graphene structures, in 2021 5th International Conference on Electronics, Materials Engineering & Nano-Technology (IEMENTech), 2021, pp. 01-32.
M. Burai Patrascu, et al., From desktop to benchtop with automated computational work flows for computer aided design in asymmetric catalysis, Nature Catalysis, vol. 3, pp. 574-584, 2020.
S. A. Khan, S. Azam, F. A. Shah, and B. Amin, Electronic structure and optical properties of the CdO from bulk to nanosheet: DFT approach," Optical Materials, vol. 47, no. 1, pp. 372-378, 2015.
Z. R. Khan, et al., Structural, linear and nonlinear optical properties of Zn doping on CdO nano-structured thin films: a quantitative comparison with DFT, Journal of the Materials Science: Materials in Electronics, vol. 32, pp. 18304-18316, 2021.