Search

Topologically active, crystalline layered PbBi2Se4 has been probed for significantly low thermal conductivity and excellent thermal properties. The present work focuses on the investigation of thermal properties of the PbBi2Se4 composite, such as diffusivity, effusivity, specific heat, Debye temperature, thermal conductivity, lattice thermal conductivity using temperature, and incident laser power-dependent Raman scattering. The thermal properties are very important for thermal energy harvesting applications. The obtained results have been substantiated with first-principles calculations. It is observed that the septuple interface Se atoms govern high-frequency Raman Active modes, and their role is crucial for thermal properties. High phonon density of states at low-frequency, strong phonon coupling drove scattering, and low phonon lifetime of optically active E g 2 and A 1 g 2 modes govern the low thermal conductivity (55 Wm−1 K−1). The thermal conductivity of PbBi2Se4 is an order of magnitude lower than the other ternary compounds from the PbxBi2ySe3x+y family but is comparable to that of transition metal chalcogenide materials (e. g. MoS2). The present work provides an efficient method to investigate the thermal conductivity of layered material. Further, it can be used to tune the thermal properties of the topological insulators by exploring the phonon dynamics. [ABSTRACT FROM AUTHOR]

Indium selenide (γ-In2Se3) films were prepared using RF magnetron sputtering. Influence of deposition time on structural, optical, morphological, and photoelectrochemical (PEC) performance was studied. Formation of γ-In2Se3 is confirmed by low angle XRD, Raman spectroscopy, and XPS analysis. Surface morphology investigated using FE-SEM shows that γ-In2Se3 films are uniform and have a dense grain structure, without cracks and holes. Optical properties show that γ-In2Se3films absorb mainly in the UV region, and the bandgap energy decreases from 2.81 to 2.27 eV as deposition duration increases. Conduction and valance band-edge potential values show that γ-In2Se3 films are suitable for photoelectrochemical hydrogen evolution. PEC activity of γ-In2Se3 photoanodes was evaluated using linear sweep voltammetry (LSV), and there was an increase in photocurrent density with deposition time. Electron impedance spectroscopy (EIS) analysis revealed that γ-In2Se3 photoanodes had high charge transfer resistance, and it decreases with deposition time, which leads to improved PEC performance. Investigation of Mott Schottky's (MS) results shows a shifting of flat band potential towards negative potential, suggesting movement of fermi level towards conduction band edge. Carrier density increases from 3.7 × 1019 cm−3 to 8.9 × 1020 cm−3 and depletion layer width of γ-In2Se3 photoanodes are found in the range of ~ 2.67–9.10 nm. The gradual increase in electron lifetime indicates a decrease in the recombination rate of photo-generated charge carriers. An increase in time-dependent photocurrent density reveals that γ-In2Se3 films have effective electron–hole separation. Our work demonstrates that γ-In2Se3 can be a probable candidate for PEC water splitting and opto-electronic applications. [ABSTRACT FROM AUTHOR]

Zinc oxide nano-sheets (ZNS) loaded with Zeolitic Imidazole Framework 8 (ZIF8) nanocrystals, i.e. (ZNS@ZIF8) thin films, were successfully synthesized using electrodeposition and facile chemical bath deposition (CBD) for photoelectrochemical (PEC) splitting of water. The formation of ZNS nano-sheets and ZIF8 nano-crystals has been confirmed by field emission scanning electron microscopy (FE-SEM), low angle X-ray diffraction (XRD), micro-Raman spectroscopy, and Fourier transform infrared (FTIR) spectroscopy analysis. PEC activity of ZNS@ZIF8 photoanodes was evaluated using the linear sweep voltammetry (LSV) technique, and the photocurrent density is significantly enhanced when ZNS are decorated with ZIF8 nanocrystals. Electrochemical impedance spectroscopy (EIS) revealed that ZNS@ZIF8 had low charge transfer resistance compared to pristine ZNS counterparts. This led to considerably improved PEC performance of ZNS@ZIF8. Mott–Schottky (M–S) analysis of ZNS and ZNS@ZIF8 revealed a shift of flat band potential for the ZNS and ZNS@ZIF8 photoanodes, respectively. The shift of flat band potential indicates a clear shift in the Fermi level towards the conduction band, leading to an efficient charge transfer process across the electrolyte. The carrier density of ZNS and ZNS@ZIF8 photoanodes increases from 3.67 × 1019 cm−3 to 4.11 × 1020 cm−3. The enhanced applied bias photon conversion efficiency (ABPE) of ZNS@ZIF8 photoanodes suggests that ZNS@ZIF8 can be a prospective candidate for PEC and optoelectronic applications. [ABSTRACT FROM AUTHOR]

Herein, we report the synthesis of highly stable, Pb-free bismuth iodide (BiI3 or BI), stoichiometric methylammonium bismuth iodide [(CH3NH3)3Bi2I9 or MA3Bi2I9 or s-MBI] and non-stoichiometric methylammonium bismuth iodide [(CH3NH3)2BiI5 or MA2BiI5 or Ns-MBI] perovskite thin films for photodetector applications. These films are synthesized at room temperature by a single step solution process spin coating method. The structural, optical, and morphological properties of these films were investigated using different characterization techniques such as XRD, Raman spectroscopy, FE-SEM, UV-Visible spectroscopy, etc. Formation of BI, s-MBI and Ns-MBI thin films is confirmed by XRD and Raman spectroscopy measurements. XRD analysis reveals that BI has a hexagonal crystal structure and a P63/mmc hexagonal space group for s-MBI and Ns-MBI. The optical properties of BI thin films show a high absorption coefficient (∼104 cm−1) and a band gap of ∼1.74 eV. Similarly, s-MBI films have a high absorption coefficient (∼103 cm−1) and an indirect band gap of ∼1.8 eV. Moving from s-MBI to Ns-MBI, the value of absorption coefficient is ∼103 cm−1 and the band gap corresponds to ∼2 eV. Finally, photodetectors based on the synthesized BI, s-MBI and Ns-MBI perovskites have been directly fabricated on FTO substrates. All photodetectors exhibited highly stable photo-switching behaviour along with excellent photoresponsivity and detectivity, with a fast response and recovery time. Our work demonstrates that Pb-free BI, s-MBI and Ns-MBI perovskites have great potential in the future for realizing stable photodetectors. [ABSTRACT FROM AUTHOR]

In this paper, we report the effect of sulfur (S) substitution with selenium (Se) in CZTS nanocrystals prepared by hot injection method. The formation of kesterite-copper zinc tin sulfide (Cu2ZnSnS4, CZTS) and copper zinc tin selenide (Cu2ZnSnSe4, CZTSe) nanocrystals is confirmed by X-ray diffraction (XRD), Raman spectroscopy and transmission electron microscopy (TEM) analysis. The XRD, TEM and atomic force microscopy (AFM) analysis shows an overall increase in average crystallite size upon Se substitution. AFM images revealed an increase in root mean square surface roughness (Sq) and average surface roughness (Sa) when S in CZTS is replaced by Se. The substitution of S by Se in host CZTS narrows the optical band gap from 1.56 to 1.03 eV. The ultraviolet photoelectron spectroscopy (UPS) analysis shows shift in valence band and conduction band edge in CZTSe compared to CZTS. The photocurrent density measurement in synthesized CZTSe thin films is ~ 4 to 5 times higher than CZTS thin films. The obtained results show that CZTSe can be a promising candidate as absorber material in photovoltaic applications. [ABSTRACT FROM AUTHOR]

In present work, Mo films were deposited on corning glass substrates using DC-Magnetron sputtering. Influence of DC sputtering power on electrical, structural, morphological, optical and topological properties has been investigated by using Hall effect, Х-ray diffraction (XRD), field emission scanning electron microscopy (FE-SEM), UV-Visible spectroscopy, non-contact-atomic force microscopy (NC-AFM) etc. It is observed that electrical resistivity and adhesion of Mo thin film were strongly affected by DC power. The synthesized Mo films were of few micrometer thicknesses (~ 0.9-1.6 μm) with deposition rate in the range of 32-57 nm/min. Cross-hatch cut and Scotch tape adhesion test showed that all Mo films have good adhesion to the substrate. XRD analysis showed that as-deposited Mo films have preferred orientation in (110) direction and with enhancement in its crystallinity and average grain size with an increase in the DC sputtering power. Furthermore, XRD analysis showed that the Mo films deposited at DC sputtering power  300 W exhibit tensile strain, while deposited at DC sputtering power  350 W – exhibit compressive strain. FE-SEM analysis showed that all Mo films are dense, homogeneous and free of flaws and cracks. In the visible range of the spectrum, an increase in an average reflection of Mo films with DC sputtering power was observed by UV-Visible spectroscopy analysis. NC-AFM characterization revealed that the surface roughness of the films increases with an increase in the DC sputtering power. Hall effect measurements showed that the electrical resistivity of Mo films decreases while charge carrier mobility show increasing trend with increase in DC sputtering power. The obtained results suggest that as-synthesized Mo thin films with DC power  300 W have potential application as a back contact material for chalcopyrite compounds based on solar cells due to good adhesion and low electrical resistivity. [ABSTRACT FROM AUTHOR]

In present study nanocrystalline tungsten carbide (nc-WC) thin films were deposited by HW-CVD using heated W filament and CF4 gas. Influence of CF4 flow rate on structural, optical and electrical properties has been investigated. Formation of WC thin films was confirmed by low angle XRD, Raman spectroscopy and x-ray photoelectron spectroscopy (XPS) analysis. Low angle XRD analysis revealed that WC crystallites have preferred orientation in (101) direction and with increase in CF4 flow rate the volume fraction of WC crystallites and its average grain size increases. Formation of nano-sized WC was also confirmed by transmission electron microscopy (TEM) analysis. UV-Visible spectroscopy analysis revealed increase in optical transmission with increase in CF4 flow rate. The WC film deposited for 40 sccm of CF4 flow rate show high transparency ( 80-85 %) ranging from visible to infrared wavelengths region. The band gap shows increasing trend with increase in CF4 flow rate (3.48-4.18 eV). The electrical conductivity measured using Hall Effect was found in the range  103-141 S/cm over the entire range of CF4 flow rate studied. The obtained results suggest that these wide band gap and conducting nc-WC films can be used as low cost counter electrodes in DSSCs and co-catalyst in electrochemical water splitting for hydrogen production. [ABSTRACT FROM AUTHOR]

Single crystal thin films of CdS were grown onto glass substrates by RF magnetron sputtering at var ious substrate temperatures. Structural, optical and morphology properties of these films were investigated through low angle XRD, Raman spectroscopy, scanning electron microscopy (SEM), energy dispersive x-ray (EDX) spectroscopy, UV-Visible spectroscopy etc. Formation of single crystal CdS films has been confirmed by low angle XRD and Raman spectroscopy analysis. Low angle XRD showed that CdS films has preferred orientation in (111) direction. Improvement of crystallinity and increase in average grain size of CdS crystallites has been observed with increase in substrate temperature. Surface morphology investigated using SEM showed that CdS films deposited over entire range of substrate temperature are highly smooth, dense, homogeneous, and free of flaws and cracks. The EDX data revealed the formation of high-quality nearly stoichiometric CdS films by RF magnetron sputtering. Furthermore, the CdS films deposited at low substrate temperatures ( 200 0C) are slightly S rich while deposited at higher substrate temperatures ( 200 0C) are slightly Cd rich. The UV-Visible spectroscopy analysis showed that an average transmission ~ 80-90 % in the visible range of the spectrum having band gap ~ 2.28 -2.38 eV, which is quite close to the optimum value of band gap for a buffer layer in CdTe/CdS, Cu2S/CdS hetero-junction solar cells. [ABSTRACT FROM AUTHOR]

In the present study we report the one step facile synthesis of pristine lead bismuth selenide (PbBi2Se4) and reduced graphene oxide (rGO) and its composites with PbBi2Se4. Formation of pristine PbBi2Se4 and rGO-PbBi2Se4 composite were confirmed by X-ray diffraction and X-ray photoelectron spectroscopy. The surface morphology and topography investigated by using scanning electron microscopy and transmission electron microscopy revealed the formation of nano-flowers pristine PbBi2Se4. After coupling pristine PbBi2Se4 with rGO the surface morphology shows the formation of sharp vertically protruded nano-sheets/nano-flaks originated from the nano-flowers. Finally, the field emission properties of pristine PbBi2Se4 and rGO-PbBi2Se4 composite have been investigated. It has been observed that the rGO-PbBi2Se4 composite emitter exhibited excellent field emission properties with low turn-on field (~ 2.8 V/µm for 10 µA/cm2), high emission current density (~ 1288 µA/cm2 at 3.9 V/µm) and superior current stability (~ 4.5 h for ~ 1 µA) compare to pristine PbBi2Se4 emitter. Thus, the facile one step synthesis approach and robust nature of rGO-PbBi2Se4 composite emitter can provide prospects for the future development of large-area emitter applications such as flat-panel-display and vacuum micro/nanoelectronics devices. [ABSTRACT FROM AUTHOR]

The influence of Ag plasmons and reduced graphene oxide (RGO) on ZnO nanorods (Z-NRs)-based photoanodes for photoelectrochemical splitting of water is the main focus of the present experimental study. Plasmonic layer of Ag is incorporated either as a base (Ag-Z-NRs) layer or as a top layer (Z-NRs-Ag) in an electrochemically deposited Z-NRs-based photoanodes. Z-NRs-Ag photoanodes exhibited better optical absorption as plasmonic layer stimulates charge transfer and restrain charge recombination. It had shown the photocurrent density of ~0.79 mA cm, at a bias of 1.4 V/RHE. A mediator layer of RGO when introduced in Z-NRs-Ag photoanodes synergistically with Ag plasmons enhances the photocurrent density to ~1.3 mA cm at a bias of 1.4 V/RHE. Structure and surface morphology of the synthesized photoanodes was studied using x-ray diffraction and field emission scanning electron microscopy. Elemental analysis and optical characterization was done using energy-dispersive x-ray analysis, UV-Visible absorption spectroscopy and Raman spectroscopy. The current-voltage characteristics, electrochemical impedance spectroscopy, Mott-Schottky analysis, photoconversion efficiency and incident photon to current conversion efficiency measurements have been used to substantiate our observations of synthesized photoanodes. [ABSTRACT FROM AUTHOR]

In the present work, lead bismuth selenide (PbBi2Se4) nano‐flowers are synthesized by using a simple solvothermal method. Humidity sensor and photodetector based on PbBi2Se4 nano‐flowers are fabricated on indium tin oxide (ITO) substrates and their sensing properties are investigated. Formation of PbBi2Se4 is confirmed by XRD, EDS, and XPS whereas formation of nano‐flowers is confirmed by SEM and TEM analysis. XRD analysis reveals the hexagonal crystal structure of PbBi2Se4 phase with a = b = 4.22 Å, and c = 17.42 Å. The surface morphology of PbBi2Se4 clearly shows the formation of well‐organized flower‐like nanostructures which closely resembles the shape of Dahlia. The elemental mapping of chemical constituents obtained from SEM‐EDS analysis shows uniform distribution of chemical constituents for the Pb, Bi, and Se in PbBi2Se4 nano‐flowers. The PbBi2Se4 nano‐flowers‐based humidity sensor has a typical response time of ≈65 s and recovery time of ≈75 s. In case of PbBi2Se4 nano‐flowers‐based photodetector, the response and recovery time are observed ≈121 and ≈123 s, respectively, under visible light illumination with photoresponsivity (5 × 10−6), photosensitivity (2.16%), and quantum efficiency (1.5 × 104). The obtained results demonstrate the potential applications of solvothermally grown PbBi2Se4 nano‐flowers‐based devices for humidity sensors and photodetectors. The ease of the present work is to develop novel material to obtain device quality humidity sensors and photodetectors. [ABSTRACT FROM AUTHOR]

Efficient and stable lead-free halide double perovskites (DPs) have attracted great attention for the future generation of electronic devices. Herein, we have developed a doping approach to incorporate Fe 3+ ions into the Cs 2 NaBiCl 6 crystal unit and reveal a crystallographic and optoelectronic study of the Cs 2 NaBi 1- x Fe x Cl 6 double perovskite. We report a simple solid-state mechanochemical method that has a solvent-free, one-step, green chemistry approach for the synthesis of Cs 2 NaBi 1- x Fe x Cl 6 phosphor. The analysis of powder X-ray diffraction (XRD) data determines the contraction of the lattice due to the incorporation of Fe 3+ cations, and this effect is well supported by X-ray photoelectron spectroscopy (XPS), field emission scanning electron microscopy (FE-SEM), Raman spectroscopy, and solid-state nuclear magnetic resonance spectroscopy (ss-NMR). The band gap is reduced with increasing Fe content owing to the strong overlap of the Fe-3d orbitals with Cl-3p orbitals and shift of the valence band maxima (VBM) toward higher energies, as confirmed by ultraviolet photoelectron spectroscopy (UPS) and density functional theory (DFT) analyses. Photoluminescence (PL) studies of Cs 2 NaBi 1- x Fe x Cl 6 phosphors exhibit a large Stokes shift, broadband emission, and increased PL intensity more than ten times for 15% of Fe content phosphor with enhancement in the average decay lifetimes (up to 38 ns) compared to pristine Cs 2 NaBiCl 6 DP. These results indicate that the transition of dark self-trapping of excitons (STEs) into bright STEs enhances yellow emission. XRD, UV, and thermo-gravimetric analysis (TGA) confirmed that the Cs 2 NaB 1- x Fe x Cl 6 DPs have good structural and thermal stabilities. Our findings indicate that the doping of Fe 3+ cations into the Cs 2 NaBiCl 6 lattice is a constructive strategy to enhance significantly the optoelectronic properties of these phosphors.

ZrBi 2 Se 6 nanoflower-like morphology was successfully prepared using a solvothermal method, followed by a quenching process for photoelectrochemical water splitting applications. The formation of ZrBi 2 Se 6 was confirmed by field emission scanning electron microscopy (FE-SEM), X-ray diffraction (XRD), Raman spectroscopy, and X-ray photoelectron spectroscopy (XPS). The estimated value of work function and band gap were found to be 5.5 and 2.26 eV measured using diffuse reflection spectroscopy and ultraviolet photoelectron spectroscopy, suggesting the potential candidate for water splitting. The highest current density of 9.7 μA/cm 2 has been observed for the ZrBi 2 Se 6 photoanode for the applied potential of 0.5 V vs SCE. The flat-band potential value was -0.46 V, and the 1.85 nm width of the depletion region is estimated from the Mott-Schottky (MS) analysis. It also reveals that the charge carrier density for the ZrBi 2 Se 6 nanoflowers is 4.8 × 10 15 cm -3 . The negative slope of the MS plot indicates that ZrBi 2 Se 6 is a p-type semiconductor. It was observed that ZrBi 2 Se 6 nanoflowers had a high charge transfer resistance of ∼730 kΩ and equivalent capacitance of ∼40 nF calculated using electrochemical impedance spectroscopy (EIS) measurements. Using chronoamperometry, the estimated rise time and decay time were 50 ms and 0.25 s, respectively, which reveals the fast photocurrent response and excellent PEC performance of the ZrBi 2 Se 6 photoanode. Furthermore, an attempt has been made to explain the PEC activity of ZrBi 2 Se 6 nanoflowers using an energy band diagram. Thus, the initial results on ZrBi 2 Se 6 nanoflowers appear promising for the PEC activity toward water splitting., Competing Interests: The authors declare no competing financial interest., (© 2022 The Authors. Published by American Chemical Society.)

Tuberculosis, malaria, dengue, chikungunya, leishmaniasis etc. are a large group of neglected tropical diseases that prevail in tropical and subtropical countries, affecting one billion people every year. Minimal funding and grants for research on these scientific problems challenge many researchers to find a different way to reduce the extensive time and cost involved in the drug discovery cycle of these problems. Computer-aided drug design techniques have already been proved successful in the discovery of new molecules rationally by reducing the time and cost involved in the development of drugs. In the current minireview, we are highlighting on the molecular modeling studies published during 2010-2018 for target specific antitubercular agents. This review includes the studies of Structure-Based (SB) and Ligand-Based (LB) modeling and those involving Machine Learning (ML) techniques against different antitubercular targets such as dihydrofolate reductase (DHFR), enoyl Acyl Carrier Protein (ACP) reductase (InhA), catalase-peroxidase (KatG), enzyme antigen 85C, protein tyrosine phosphatases (PtpA and PtpB), dUTPase, thioredoxin reductase (MtTrxR), etc. The information presented in this review will help the researchers to get acquainted with the recent progress in the modeling studies of antitubercular agents., (Copyright© Bentham Science Publishers; For any queries, please email at epub@benthamscience.net.)

P. falciparum dihydroorotate dehydrogenase (PfDHODH) of the pyrimidine biosynthetic pathway offers a promising target for the development of antimalarial drugs in the scenario of widespread P. falciparum resistance. In this background, we have made an effort to decipher the structural requirements for the inhibition of PfDHODH using regression-based 2DQSAR, 3D-pharmacophore modeling and energy-based pharmacophoric (e-pharmacophore) studies. The 2D-QSAR and 3D-pharmacophore models were built from a structurally diverse set of 38 dihydrothiophenone derivatives, while the e-pharmacophore models were developed from two different co-crystal structures (PDB ID: 3O8A, 3I68) with varied scaffolds (benzimidazole, IC50: 22 nM and triazolopyrimidine, IC50: 56 nM) showing an inhibitory activity against the PfDHODH. The 2D-QSAR modeling study depicted the contribution of constitutional (number of oxygen atoms), spatial (molar volume), structural (number of rotatable bonds), and electronic (dipole moment) descriptors in predicting the PfDHODH inhibitory activity. The regression model showed the maximum contribution of constitutional descriptor (number of oxygen atoms representing the hydrogen bond acceptor feature) in determining the inhibitory activity. The best 3D-pharmacophore model (Hypo-1) with a correlation coefficient of 0.960 showed two hydrogen bond acceptor (HBA) and one ring aromatic (RA) features as the essential structural requirements for predicting the inhibitory activity. The e-pharmacophores derived from two different co-crystal structures highlighted the energy-based contribution of one hydrogen bond acceptor (e-HBA), one hydrogen bond donor (e-HBD) and three/four ring aromatic (e-RA) features for the inhibitory activity. The screening of external sets by the e-pharmacophores showed that both the models are capable of identifying the structurally diverse and potent compounds.

Quantitative structure-activity relationship (QSAR)-based classification approach is one of the important chemometric tools in drug discovery process for categorizing the target protein inhibitors into more active and less active classes. In this background, we have presented here a novel approach of two-fold QSAR-based classification modeling for the Plasmodium falciparum carbonic anhydrase (PfCA) inhibitors using 2D-QSAR and linear discriminant analysis (LDA) methods. The logic of applying this concept is to ensure more accurate classification of compounds and to draw some concrete conclusion about structure-activity relations for further work, in absence of 3D-protein structure and lack of sufficient experimental data using the PfCA target. The 2D-QSAR modeling analysis suggested the importance of electrotopological, electronic, extended topochemical atom, and spatial (Jurs) indices for modeling the inhibitory activity against PfCA. The LDA model analysis showed that spatial (Jurs), electrotopological and thermodynamic indices were the discriminating features to differentiate the inhibitors into more active and less active groups. The classification ability of both the models for training and test sets was checked by different qualitative validation parameters such as sensitivity, specificity, accuracy, recall, precision, F-measure and G-means. The classification results revealed that the developed models were significant in classifying the more active inhibitors as compared to the less active inhibitors of both training and test sets. The structural features unveiled from these two models could be utilized for the selection of more active compounds against PfCA in the database screening process.

Both a development of resistance to artemisinin monotherapy and lack of effective vaccine against malaria have created the urgent need for the development of new and efficient antimalarial agents. In this background, we have developed here a linear discriminant analysis (LDA) model and a few 3D-pharmacophore models for the classification of diverse quinolone compounds based on their antimalarial potency against Plasmodium falciparum. The discriminant model shows 70% correct classification for the test set compounds into higher active and lower active analogues. The best pharmacophore model (Hypo-1) with a correlation coefficient of 0.83 shows one hydrogen bond acceptor (HBA) and two ring aromatic (RA) features as the essential structural requirements for antimalarial activity against P falciparum. Both the models may act as in silico filters for a virtual screening and could be utilized for the selection of higher active molecules falling within the applicability of the models.