Carbon doping effect on the optoelectronic properties of the KNO3 material

Abstract

In this work, we present studies based on the two methods density functional theory (DFT) and time-dependent density functional theory (TDDFT) to illustrate the optoelectronic properties of the pure and doped KNO3. In fact, the used DFT method is carried out under the Quantum Espresso package. Moreover, our investigations are performed on the basis of the generalized-gradient approximation of Perdew–Burke–Eruzerhof without and with the spin orbit coupling (SOC) correction. The ab-initio calculations of the studied compound have been performed while relying to the DFT, using the Quantum Espresso code. The obtained results and calculations are simulated under norm-conserving pseudo-potentials for calculations without SOC calculations and fully-relativistic ultra-soft pseudo-potentials for SOC calculations. The width of the Gaussian smearing was set to 0.1 eV. It has been found that the main result of the doping effect is to decrease the energy band gap of the KNO3. While, the gap nature is still direct in the Γ point in both pure and doped cases.