Electronic and Structural Properties of an Undoped Sodium Iodide

Solomon Tahiru Tonga; Tinyang TIYE

Authors

Solomon Tahiru Tonga Department of Physics, Taraba State University
T. Tiye Department of Physics, Taraba State University

Keywords:

sodium iodide, pseudopotential, semiconductor , band gap , quantum espresso

Abstract

This work investigated the electronic and structural properties of sodium iodide using the Density Functional Theory (DFT) method implemented in the quantum espresso code. The GGA (PBE) functional with exchange correlation was used. Convergence test for the kinetic energy cut-off, k-point and lattice parameter was carried out and the parameter generated was found to be consistent with the crystallography open data base input file of the sodium iodide. Band structure was plotted, and band gap was calculated to be 3.87 eV which was found to be in the category of a semiconductor but with high resistivity and low resolution. The plot of density of state was revealed that electrons may be scarcely found within some state in the sodium iodide crystal. The research shows that sodium Iodide can be effective as a semiconductor in the presence of dopants e.g., thallium which is often used in a radiation detection.

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