Lead-free alternative cation (Ethylammonium) in organometallic perovskites for thermoelectric applications.

CONTEXT: Hybrid halide perovskites are gaining prominence as a promising option in the advancement of photovoltaic devices. Ethylammonium-based hybrid halide perovskites have demonstrated impressive characteristics, such as a reduced band gap, enhanced stability, and non-toxic properties. In this study, we have explored the structural, electronic, optical, and thermoelectric characteristics of Ethylammonium tin chloride. We have found that Ethylammonium tin chloride (EASnCl3) is a direct wide band gap semiconductor. Additionally, we conducted calculations for various optical parameters, including the dielectric function, absorption coefficient, and refractive index, across a photon energy spectrum ranging from 0 to 7 eV. The research highlights the exceptional qualities of EASnCl3, which exhibits a high absorption coefficient and an elevated Seeback coefficient, among other favorable attributes. These findings position it as a promising material for cost-effective photovoltaic device applications, addressing concerns related to environmental stability. METHODS: Fundamental properties based on the full-potential linearized augmented plane wave (FP-LAPW) method, this computation was performed using the WIEN2k simulation code. We utilized the exchange-correlation potentials PBE-GGA and KTB-mBJ to compute the optimized structure, density of states, and band structure of the material. In order to calculate the thermoelectric properties of the material, the Boltztrap simulation tool has been used. There are several critical absorbance parameters, including the Seeback coefficient, figure of merit, power factor, electrical conductivity, and thermal conductivity, concerning their carrier concentration and chemical potential, that have been taken into consideration.

Impact of Gd3+ doping on structural, electronic, magnetic, and photocatalytic properties of MnFe2O4 nanoferrites and application in dye-polluted wastewater remediation.

The present work focuses on developing Gd-doped Mn spinel nanoferrites and their potential application in the photodegradation of water pollutants. The impact of Gd3+ ion substitution on structural, electronic, and magnetic characteristics of manganese ferrites has been studied. Nanocrystalline samples of MnGdxFe2-xO4 (x = 0.0 to 0.10, in step size of 0.02) ferrites were prepared via sol-gel self-ignition route. The Rietveld, XPS, HRTEM, and SAED characterization methods confirmed the formation of phase pure ferrite nanoparticles (~ 8-22 nm) in the cubic spinel structure. The Gd3+ content in these nanoferrites responded to a systematic reduction in the size of nanocrystallites and an upsurge in the density of nanoferrites. The XPS study revealed fine assimilation of constituent elements in the fcc lattice and ruled out impurities in the nanoferrites. The Fe and the Gd ions were found to be in Fe3+ and Gd3+ states, respectively. While a major fraction of the Mn ions were found to be in the Mn2+ state, a small fraction of Mn4+ ions was observed on the surface of nanoparticles. The nanoferrites were found to exhibit a soft ferromagnetic state from 300 to 20 K limits. The highest saturation magnetization was observed for x = 0.02 (MS = 66.6 emu/g at 20 K). The observed magnetic properties can be understood with the competing (Fe3+ and Mn2+)A-O2--[Fe3+, Mn2+, and Gd3+]B superexchange interactions and magnetocrystalline anisotropy. Due to the small band gap energy of Gd-doped Mn ferrites than that of the pure Mn ferrite, they have demonstrated excellent photocatalytic activity for the degradation of methylene blue (MB) dye under visible light illumination. As much as 96.35% of the MB dye was found to get degraded in 70 min of light illumination over synthesized nanoparticles and the photodegradation reaction followed pseudo-first-order kinetics. The increased optical absorbance due to lower band gap, suppressed recombination rate of charge carriers, and enhanced charge mobility make them effective visible light active photocatalysts. This study revealed that the electronic, optical, and magnetic properties of MnFe2O4 nanoferrites could be easily tuned by varying the Gd3+ content and the prepared Gd-doped MnFe2O4 nanomaterials have boundless potential to be utilized in the future making promising active photocatalysts and degradation of harmful industrial dyes for enhanced protection in the fields of environment and health care.

Solution-processed CZTS thin films and its simulation study for solar cell applications with ZnTe as the buffer layer.

Using zinc tellurium (ZnTe) as the buffer layer in the Cu2ZnSnS4 (CZTS)-based solar cells showed an improvement in overall efficiency. ZnTe is investigated as an alternative to replace the conventional toxic Cd-contained buffer layers. It may also reduce the overall cost of these cells as both layers (ZnTe and CZTS) have eco-friendly and earth-abundant constituents. The sol-gel spin coating method is used for the deposition of CZTS thin films on the corning glass substrates. The X-ray diffraction studies showed the peaks corresponding to (112), (200), (220), and (312) planes which confirmed the formation of the essential kesterite phase. The optical band gap of the deposited films was found at around 1.45 eV by the UV-visible-NIR spectrophotometer. The optimum thickness of the absorber layer (CZTS) and buffer layer (ZnTe) was investigated based on the performance of the ZnO:Al/ZnO/ZnTe/CZTS/Mo cell structure by using the AMPS-1D simulation tool. In contrast, the tool was molded by the experimentally investigated data for the constituent materials of the cell structure. The solar cells' efficiency was increased by 23.47% at 2500 nm and 50 nm thickness of the CZTS and ZnTe layers, respectively. In addition, it was analyzed and found that the current density value showed an improvement with operating temperature as it is one of the requirements in the high solar radiation areas where the temperature even rises more than 50 °C in the summer.

Molecular precursors for the preparation of homogenous zirconia-silica materials by hydrolytic sol-gel process in organic media. Crystal structures of [Zr{OSi(O(t)Bu)3}4(H2O)2]·2H2O and [Ti(O(t)Bu){OSi(O(t)Bu)3}3].

[Zr(OPr(i))(4)·Pr(i)OH] reacts with [HOSi(O(t)Bu)(3)] in anhydrous benzene in 1:1 and 1:2 molar ratios to afford alkoxy zirconosiloxane precursors of the types [Zr(OPr(i))(3){OSi(O(t)Bu)(3)}] (A) and [Zr(OPr(i))(2){OSi(O(t)Bu)(3)}(2)] (B), respectively. Further reactions of A or B with glycols in 1:1 molar ratio afforded six chemically modified precursors of the types [Zr(OPr(i))(OGO){OSi(O(t)Bu)(3)}] (1A-3A) and [Zr(OGO){OSi(O(t)Bu)(3)}(2)] (1B-3B), respectively [where G = (-CH(2)-)(2) (1A, 1B); (-CH(2)-)(3) (2A, 2B) and (-CH(2)CH(2)CH(CH(3)-)} (3A, 3B)]. The precursors A and B are viscous liquids, which solidify on ageing whereas the other products are all solids, soluble in common organic solvents. These were characterized by elemental analyses, molecular weight measurements, FAB mass, FTIR, (1)H, (13)C and (29)Si-NMR studies. Cryoscopic molecular weight measurements of all the products, as well as the FAB mass studies of 3A and 3B, indicate their monomeric nature. However, FAB mass spectrum of the solidified B suggests that it exists in dimeric form. Single crystal structure analysis of [Zr{OSi(O(t)Bu)(3)}(4)(H(2)O)(2)]·2H(2)O (3b) (R(fac) = 11.9%) as well as that of corresponding better quality crystals of [Ti(O(t)Bu){OSi(O(t)Bu)(3)}(3)] (4) (R(fac) = 5.97%) indicate the presence of a M-O-Si bond. TG analyses of 3A, B, and 3B indicate the formation of zirconia-silica materials of the type ZrO(2)·SiO(2) from 3A and ZrO(2)·2SiO(2) from B or 3B at low decomposition temperatures (≤200 °C). The desired homogenous nano-sized zirconia-silica materials [ZrO(2)·nSiO(2)] have been obtained easily from the precursors A and B as well as from the glycol modified precursors 3A and 3B by hydrolytic sol-gel process in organic media without using any acid or base catalyst, and these were characterized by powder XRD patterns, SEM images, EDX analyses and IR spectroscopy.