Roy Chowdhury Priyadarshi, Verma Vivek, Medhi Himani, Bhattacharyya Krishna G
Department of Chemistry, Gauhati University, Guwahati 781014, Assam, India.
Department of Neurology, All India Institute of Medical Sciences, New Delhi 110029, India.
ACS Omega. 2019 Jun 18;4(6):10599-10609. doi: 10.1021/acsomega.9b01345. eCollection 2019 Jun 30.
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 Ti with Fe 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 ( ) has been calculated by using the observed values of band gap ( ) 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 ( = 0) and known (calculated) values of . Fermi-Dirac statistics has been used extensively for estimating the occupancy probability of electron (e)-hole (h) pair formation within the valence and conduction bands, respectively, with different temperatures, as well as for given energy levels. Monte Carlo simulations have also been performed to evaluate the suitability of the choice of the model, on the basis of the probability of availability of es within the conduction band. To provide a practical realization of the suggested models, electronic transition across the band gap of Fe/Ti LDH has been extensively investigated.
铁/钛层状双氢氧化物（LDH）已通过水热法制备，并使用X射线衍射、扫描电子显微镜、原子力显微镜、傅里叶变换红外光谱和紫外可见漫反射光谱对其结构、形态和光学性质进行了表征。用铁掺杂钛以合成铁/钛LDH的目的是将纳米材料的吸收扩展到更长波长，已知该材料具有更高的电子传输性能。为了实现实际应用，已使用指数分布、高斯分布和混合高斯-指数分布对带隙间的电子传输模型进行了解释。通过使用观察到的带隙值（ ）和LDH的ξ电位计算了导带能量（ ）。已基于未知（ = 0）和已知（计算）的 值对LDH的理论密度模式进行了详细研究。费米-狄拉克统计已被广泛用于估计在不同温度下以及给定能级时，价带和导带内电子（e）-空穴（h）对形成的占据概率。还进行了蒙特卡罗模拟，以根据导带内电子可用性的概率评估模型选择的适用性。为了实际实现所建议的模型，已对铁/钛LDH带隙间的电子跃迁进行了广泛研究。
