Empirical Modeling of Electron Transport in Fe/TiLayered Double Hydroxide Using Exponential Gaussian and Mixed Gauss–Exponential Distribution

摘要

Fe/Ti-layered double hydroxide (LDH) has been hydrothermally prepared and characterized using X-ray diffraction, scanning electron microscopy, atomic force microscopy, Fourier transform infrared spectroscopy, and UV–visible diffuse reflectance spectroscopy for evaluation of its structure, morphology, and optical properties. The purpose of doping Ti⁴⁺ with Fe³⁺ toward the synthesis of Fe/Ti LDH is to extend the absorption of the nanomaterial to longer wavelength, which is known to exhibit higher electron transport performance. To provide a practical realization, electron transport modeling across the band gap has been interpreted using exponential, Gaussian, and mixed Gauss–exponential distribution. The conduction band energy (EC) has been calculated by using the observed values of band gap (Eg) and ξ-potential of the LDH. A detailed study has been undertaken to investigate the pattern of theoretical density of the LDH on the basis of unknown (EC = 0) and known (calculated) valuesof EC. Fermi–Dirac statistics hasbeen used extensively for estimating the occupancy probability ofelectron (e^–)–hole (h⁺) pair formationwithin the valence and conduction bands, respectively, with differenttemperatures, as well as for given energy levels. Monte Carlo simulationshave also been performed to evaluate the suitability of the choiceof the model, on the basis of the probability of availability of e^–s within the conduction band. To provide a practicalrealization of the suggested models, electronic transition acrossthe band gap of Fe/Ti LDH has been extensively investigated.