International Journal of Science, Engineering and TechnologyAuthors: Awais Tabassum, Muhammad Khizar Iqbal
Abstract: Among the transparent conducting oxides (TCOs), SnO2 has been extensively explored due to the following applications: optoelectronic devices, solar cells, light-emitting devices, plasma-screen indicates, and other electronics devices. Hence, in the present investigation, the values of the electronic and optical gaps of the parental and Sb doped SnO2 (12.5%, 25%, and 37.5%) compound have been computed using the DFT calculations. The parental compounds indicate the semiconducting character, and after doping with Sb, the character of the materials changes to metallic. The band structure of 12.5%, and 25% indicates that two bands cross the Fermi level, whereas the band structure of 37.5% indicates that three bands cross the Fermi level, respectively. It has been noticed that the character of the Oxygen atom is dominant in the Fermi level. The total density of states (DOS) at Fermi level N (EF) is 10.3, 15.0, and 14.8 states/eV for 12.5%, 25%, and 37.5%, respectively. From the above calculations, it can also be concluded that the metallic character of the materials can also be observed from the finite DOS at Fermi level. The anisotropic features of the imaginary, and real parts of complex dielectric functions, reflectivity, refractive index, extension coefficient, and energy loss function have been computed along with the component of electric field polarization. From the calculations, it can be stated that the variation in the optical spectra of the three compounds has been observed due to the Sb percentage doping. It has also been observed that the variation in the peaks' height due to the increment of Sb atom percentage, indicating that the 37.5% doped compound has more metallic character than the 12.5%, and 25% doped compounds.
DOI: http://doi.org/10.5281/zenodo.18051673
