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%.

Optical investigation and computational modelling of BaTiO3 for optoelectronic devices applications

“…Stirring was done at 35 °C for 30 min. More details about the TiO 2 recipe can be accessed in our previous work [49][50][51][52][53] . After that, ultrasonic treatment was performed for 30 min, and the power was 160 W. Then, the formed powder was filtered and dried by heating at 80 °C for 8 h. After grinding, the BaTiO 3 was prepared by sintering at 850 °C for 5 h, during which the heating rate was 5 °C per minute.…”

“…(1) Herein, we utilize the density function theory (DFT) to estimate the energy band gap for the BaTiO 3 , which can be experimentally verified using the DRS measurements. Utilizing the same VASP procedure as in 50 , four input files, INCAR, POTCAR, POSCAR, and K-POINTS, were inserted into the model. As outputs, the HOMO-LUMO gap was presented to estimate the material energy band gap.…”

“…As highlighted earlier, the material dispersion and extinction LD coefficients were captured from the DFT model. We utilize the same procedure as in 50 for lithium titanate. The dispersion and extinction LD fitting coefficients were calculated to be: ε ∞ = 1.595, σ 1 = 1.5645 e + 41, ω 1 = 0.1254, Ŵ 1 = 0.05656, σ 2 = 7.5565. ω 2 = 0.55128, Ŵ 2 = 1.9788, σ 3 = 0.78155, ω 3 = 2.564578, Ŵ 3 = 2.2251, σ 4 = 0.17521, ω 4 = 1.78215, Ŵ 4 = 0.95448 σ 5 = 0.05551, ω 5 = 0.74158, and Ŵ 5 = 0.01452.…”

Optoelectronic and Morphological Surface Resistance Evaluation of Laser-Induced Graphene Counter Electrodes for Potential Applications in Cesium Lead Halide Perovskite Solar Cells

“…The Monkhorst−Pack method was employed to sample the Brillouin zone. 2,4 Graphene exhibits a hexagonal crystal structure characterized by lattice constants of a = b = 2.46 Å and c = 6.7 Å. 52 To investigate the effects of functionalization on graphene, structure, and energy calculations were performed using the B3LYP/6-31G(d,p) level.…”

“…In the rapidly evolving field of photovoltaics, the interplay of different design parameters can significantly impact the overall power conversion efficiency (PCE) of solar cells. − In the realm of perovskite solar cells (PSCs), the carrier generation and transport processes are segregated into three distinct layersthe absorber, hole transport layer (HTL), and electron transport layer (ETL). This serves to elevate the intricacies of design parameters and facilitates meticulous material selections. ,, Additionally, the material interfacing, whether through chemical adjustments or work function alignment, tends to be critical in influencing the device’s performance .…”