First mesomorphic and DFT characterizations for 3- (or 4-) n-alkanoyloxy benzoic acids and their optical applications.

New liquid crystalline hydrogen bonded 3- (or 4)-n-alkanoyloxy benzoic acids were synthesized and probed theoretically and experimentally. The molecular structures of these compounds were elucidated by proton NMR, carbon-13 NMR and elemental analyses. Differential scanning calorimetry (DSC) was used to investigate the thermal and mesomorphic properties of all the symmetrical dimers that bearing identical alkanoyloxy chains. Moreover, polarized optical microscopy (POM) was used to determine their mesophases. The findings show that all the designed symmetrical dimers exhibit the smectic mesophase with relative thermal stability that depends on the length of their terminal side chain. Additionally, the experimental findings of the mesomorphic behavior are further supported by DFT calculations. The alkanoyloxy benzoic acid para-derivatives (In) were shown to be more stable than their meta-substituted (IIn) analogues due to stronger hydrogen bonding interactions. The computed reactivity parameters showed that the position of ester moiety has a significant impact on the acids reactivity. The absorbance spectra of both the 3- (or 4)-n-alkanoyloxy benzoic acids revealed a blue shift with the increment of the of alkyl chain size; however, the energy band gaps of 3-n-alkanoyloxy benzoic derivatives were found to be slightly higher than those of the 4-n-alkanoyloxy benzoic acids. Moreover, the photoluminescence spectrum of the prepared materials is rather broad, and exhibited a red shift as the alkyl chain length increases. The fluorescence lifetime shown to rise as alkyl chain length grows longer, and 3-n-alkanoyloxy benzoic acids have slightly longer lifetime compared to their 4-n-alkanoyloxy benzoic analogues.

Design of Liquid Crystal Materials Based on Palmitate, Oleate, and Linoleate Derivatives for Optoelectronic Applications.

Herein, liquid crystalline derivatives based on palmitate, oleate, and linoleate moieties with azomethine cores were synthesized, and their physical, chemical, optical, and photophysical properties were investigated in detail. The mesomorphic activity of these materials was examined through polarized optical microscopy (POM) and differential scanning calorimetry (DSC). The observed results revealed that the stability of the thermal mesophase depends on the terminal polar as well as on the fatty long-chain substituents. Purely smectogenic phases were detected in all three terminal side chains. A eutectic composition with a low melting temperature and a broad smectic A range was found by constructing a binary phase diagram and addressing it in terms of the mesomorphic temperature range. The energy bandgap of the palmitate-based derivative (Ia) was determined as 3.95 eV and slightly increased to 4.01 eV and 4.05 eV for the oleate (Ib) and linoleate (Ic) derivatives, respectively. The optical constants (n, κ, εr, and εi) were extracted from the fitting of measured spectroscopic ellipsometer data. The steady-state spectra of these samples exhibited a broad emission in the range 400-580 nm, which was found to be blue shifted to 462 nm for both Ib and Ic derivatives. The average fluorescence decay lifetime of the Ia derivative was found to be 598 ps, which became faster for the Ib and Ic derivatives and slower for the sample with a chloride end polar group.

New Self-Organizing Optical Materials and Induced Polymorphic Phases of Their Mixtures Targeted for Energy Investigations.

Herein, a new homologues series of fluorinated liquid crystal compounds, In, 4-(((4-fluorophenyl)imino)methyl)-2-methoxyphenyl 4-alkoxybenzoate were synthesized and its mesomorphic properties were investigated both experimentally and theoretically. The synthesized compounds were characterized by elemental analyzer, NMR, and FT-IR spectroscopy to deduce the molecular structures. The differential scanning calorimetry was employed to examine mesophase transitions whereas the polarized optical microscopy was used to identify the mesophases. The obtained results revealed that the purely nematic phase observed in all terminal side chains. All homologues showed to possess monotropic nematic mesophases except the derivative I8 exhibits enantiotropic property. The optimized geometrical structures of the present designed groups have been derived theoretically. The experimental data was explained using density functional theory computations. The estimated values of dipole moment, polarizability, thermal energy, and molecule electrostatic potential demonstrated that the mesophase stability and type could be illustrated. Binary phase diagram was constructed and addressed in terms of the mesomorphic temperature range and obtained polymorphic phases. It was found that incorporation of the terminal F-atom and lateral CH3O group influence both conformation and steric effect in pure and mixed states. The absorption and fluorescence emission spectra of fabricated films were recorded to elucidate the impact of terminal side chain on photophysical properties of synthesized liquid crystal. It was noted that the increase of terminal side chain length lead to reduction of optical band gap, whereas charge carrier lifetime increases.

Protocol for deciphering the electrical parameters of perovskite solar cells using immittance spectroscopy.

Here, we present a protocol for the fabrication of inverted (p-i-n)-type perovskite solar cells, unraveling its electrical merits via immittance spectroscopy. The immittance spectroscopy is a prevailing technique for both qualitative and quantitative analyses of charge carrier dynamics in working devices. This technique integrates the temperature-dependent capacitance-frequency (C-f) spectra, impedance spectra, and Mott-Schottky analyses. This protocol is also applicable for typical (n-i-p) perovskite solar cells and other multilayer semiconductor devices. For complete details on the use and execution of this protocol, please refer to Khan et al. (2019, 2021).

Mechanistic origin and unlocking of negative capacitance in perovskites solar cells.

We have unlocked the mechanistic behavior of negative capacitance in perovskite solar cells (PSCs) by analyzing impedance spectra at variable photovoltage and applied bias, temperature-dependent capacitance versus frequency (C-f) spectra, and current-voltage (J-V) characteristics. We noted that p-i-n type PSCs having PEDOT:PSS or PTAA as hole transport layer display negative capacitance feature at low and intermediate frequencies. The activation energies (E a ) for the observance of negative capacitance were found to be in a similar order of magnitude required for the ionic migration. Moreover, the kinetic relaxation time (τ kin ) estimated to be in the same order of magnitude required to activate the halide ion migration. Our investigation suggests that the primary reason for the appearance of negative capacitance in PSCs with a p-i-n configuration is associated with the migration of halide ions and vacancies in the perovskite layers.

Effect of Ag2 S nanoparticles on optical, photophysical, and electrical properties of P3HT thin films.

In the present work, optical, electrical, and photophysical properties of poly(3-hexylthiophen)/silver sulphide (P3HT/Ag2 S) nanocomposites thin films were investigated. New amorphous dispersion formula was used to fit the experimental ellipsometer data and it was observed that the both refractive index (n) and absorption index (k) increased for hybrid films compared with pure P3HT film. The photophysical properties of fabricated films were examined by recording the photoluminescence (PL) and time resolved fluorescence spectra. The PL quenching in hybrid films signalled the formation of a charge transfer complex between host (P3HT) and guest (Ag2 S). The fluorescence average life time was noted to drop to 94 ps for hybrid P3HT:Ag2 S 1:2 film compared with 126 ps for pristine P3HT. Finally, the electrical properties of fabricated films were measured using the Hall effect systems. The surface resistivity (ρ) of pure P3HT thin films was found to be 9.70 × 104 Ω.cm, which decreased slightly for Ag2 S/P3HT hybrid films.

High-performance visible light photodetectors based on inorganic CZT and InCZT single crystals.

Herein, the optoelectrical investigation of cadmium zinc telluride (CZT) and indium (In) doped CZT (InCZT) single crystals-based photodetectors have been demonstrated. The grown crystals were configured into photodetector devices and recorded the current-voltage (I-V) and current-time (I-t) characteristics under different illumination intensities. It has been observed that the photocurrent generation mechanism in both photodetector devices is dominantly driven by a photogating effect. The CZT photodetector exhibits stable and reversible device performances to 632 nm light, including a promotable responsivity of 0.38 AW-1, a high photoswitch ratio of 152, specific detectivity of 6.30 × 1011 Jones, and fast switching time (rise time of 210 ms and decay time of 150 ms). When doped with In, the responsivity of device increases to 0.50 AW-1, photoswitch ratio decrease to 10, specific detectivity decrease to 1.80 × 1011 Jones, rise time decrease to 140 ms and decay time increase to 200 ms. Moreover, these devices show a very high external quantum efficiency of 200% for CZT and 250% for InCZT. These results demonstrate that the CZT based crystals have great potential for visible light photodetector applications.