Optical properties of lithium titanate as a potential layer in light harvesters

Abstract

Various solar cell architectures and materials are currently studied, seeking enhanced photon management mechanisms. Herein, we provide an attempt to prepare, characterize, model, and simulate a novel semiconductor, Lithium Titanate, which has a band gap of 3.55 eV. The semiconductor was prepared from H2TiO3 and LiCO3 by calcination at 500 °C for 5 h after grinding with deionized water. XRD, SEM, EDX, and AFM carried out a complete morphological characterization on powder and thin-film levels. Additionally, experimentally validated atomistic DFT modeling was performed where the density of states and the imaginary part of the permittivity were extracted. Finally, the optical transmission spectrum was simulated for a 4.28 μm thickness film, with the aid of a finite-difference time-domain solver, against an experimentally measured spectrum, showing a root-mean-square mismatching error of 3.78%.