Exploring the potential of lead-chalcogenide monolayers for room-temperature thermoelectric applications

The development of materials in two-dimensions has been established as an effective approach to improve their thermoelectric performance for renewable energy production. In this article, we generated monolayers of the orthorhombic structured lead-chalcogenides PbX (X = S, Se, and Te) for room-temperature thermoelectric applications. The Density functional theory and semiclassical Boltzmann transport theory-based computational approaches have been adopted to carry out this study. The band structures of PbX monolayers exhibited narrow indirect bandgaps with a large density of states corresponding to their bandgap edges. Accordingly, substantial electrical conductivities and Seebeck coefficients have been obtained at moderate level doping that has caused significant thermoelectric power factors (PFs) and figures-of-merit (zT) ~1. The single-layered PbX showed anisotropic dispersion of electronic states in the band structure. A relatively lighter effective mass of charge carriers has been extrapolated from the bands oriented in the y-direction than that of the x-direction. As a result, the electrical conductivities and PFs have been observed larger in the y-direction. The optimum PFs recorded for single-layered PbS, PbSe, and PbTe in y-direction amounts to 9.90 × 10¹⁰ W/mK²s at 1.0 eV, 10.40 × 10¹⁰ W/mK²s at 0.82 eV, and 10.80 × 10¹⁰ W/mK²s 0.66 eV respectively. Moreover, a slight increase in p-type doping is found to improve the x-component of the PF, whereas n-type doping has led to improvement in the y-component of PF. Our results show an improved thermoelectric response of PbX monolayer (PbTe in particular) than their bulk counterparts reported in the literature, which indicates the promise of PbX monolayers for nanoscale thermoelectric applications at room temperature.     

Enhanced optoelectronic,thermal, mechanical and third order nonlinear optical properties of dichlorobis(thiourea)zinc(II) crystal: an effect of Phenol red dye

For the first time the growth of dichlorobis (thiourea) zinc(II) (ZTC) monocrystal in presence of Phenol red dye of considerably good size (~13 mm?×?5 mm) has been achieved from aqueous solution using slow evaporation solution technique at room temperature. The solubility was calculated at different temperatures. The crystal structure was confirmed through X-ray diffraction analysis. The crystallinity of the dyed crystals has been enhanced revealed by Powder X-ray diffraction study. The presence of dye was inveterate by FT-IR and FT-Raman spectroscopic studies. The scanning electron microscopy analyses show that the grown crystals with dye are better than pure. Diffused reflectance was measured and optical band gap was calculated found to be enhanced from 4.5 to 4.65 eV for dyed crystals. The enhancement in the PL intensity has been observed in the dyed crystals. DSC study shows that the thermal stability has been remarkably enhanced from 163?°C (pure) to 203?°C (dyed) and various other thermal parameters are calculated. The surface study shows that the grown crystals with dye possess less dislocation than pure. Mechanical strength of the dyed crystal is found to be remarkably enhanced. Third-order nonlinear optical susceptibility (χ3) of PRZTC was found to be 2 times higher than pure. All results suggest that the properties of ZTC crystals grown in presence of dye are enhanced and can be considered as better contender in various nonlinear devices.     

Dielectric and electrical properties of La@NiO SNPs for high-performance optoelectronic applications

A successful flash combustion synthesis of NiO spherical nanoparticles with various contents of lanthanum (La) doping (La@NiO SNPs) with remarkably enhanced dielectric and electrical properties are reported. Single phase has been confirmed through X-ray diffraction and FT-Raman spectroscopic analysis. Increasing La content in NiO reduced the crystallite size by 341% to 6.65 nm from 22.70 nm. The composition of elements in the final product was assessed via EDX analysis. Moreover, monophasic La@NiO SNPs synthesis with size reduction was observed using field emission scanning electron microscopy (FESEM). A red shift in optical energy gaps (3.52–3.26 eV) was observed with increasing La contents from pure to 10 wt%. Capacitance (109–964 PF), impedance (9.41 × 10⁴–1.67 × 10⁴ kΩ), dielectric constant (100–967), dielectric loss (335–10666), and electrical conductivity (4–5 S/m) values were remarkably improved with La doping. The current (I)–voltage (V) characteristics of pure and La@NiO NPs were performed under the biased voltage of ±20 V. Current was noticed in the range of (3.81 × 10^?4–9.91 × 10^?3 amp) at pure, 1.0, 3.0, 5.0, and 10 wt% of La@NiO NPs. Enhancements in the dielectric and electrical properties of as-synthesized NPs make them suitable for optoelectronics uses.     

Effect of different solvents on the key structural,optical and electronic properties of sol–gel dip coated AZO nanostructured thin films for optoelectronic applications

Transparent conducting aluminum (i.e. 2 at.%) doped zinc oxide (AZO) thin films were prepared on glass substrates by sol–gel dip coating technique using different solvents. This inexpensive dip coating method involves dipping of substrate consecutively in zinc solution and tube furnace for required cycles. Prepared films were investigated by XRD, SEM, PL, Raman spectroscopy optical and electrical studies. From the XRD studies, it confirmed the incorporation of aluminum in ZnO lattice. The prepared samples are polycrystalline nature, and these films reveal hexagonal wurtzite arrangement with (002) direction. The structural parameters such as crystallite size, dislocation density, micro strain, texture coefficient and lattice constant were investigated. SEM study showed well defined smooth and uniformed ganglia shaped grains are regularly distributed on to the entire glass substrate without any pinholes and cracks, and the average grain size is 75 nm. From the optical studies, the observed highest transmittance is 93% in the visible range and the band gap (E_g) is 3.26 eV. Room temperature PL spectra exhibited strong UV emission peak located at 386 nm for all the films. The electrical properties of the AZO thin films were studied by Hall-Effect measurements and found as n-type conductivity with high carrier concentrations (n), 2.76?×?10¹⁹ cm^??3 and low resistivity (ρ), 7.56?×?10^??3 Ω cm for the film deposed using methanol as solvent.     

A first principles study of key electronic,optical, second and third order nonlinear optical properties of 3-(4-chlorophenyl)-1-(pyridin-3-yl) prop-2-en-1-one: a novel D-$$\pi $$-A type chalcone derivative

In this work we assess the significant electrooptic properties of a novel chalcone derivative 3-(4-chlorophenyl)-1-(pyridin-3-yl) prop-2-en-1-one using a computational approach. The ground-state molecular geometry was optimized, and geometrical parameters and vibrational modes are established and found to be in strong correlation with experimental results. The excitation energy is observed to be 326 nm (3.8 eV), calculated at the TD/B3LYP/6-31G level (stands for time dependent/Becke’s three Lee-Yang-Parr/basis set). Additionally, a unique insight was gained on a number of properties of the molecular levels such as the HOMO-LUMO gap (i.e. \({\sim } 4\,\hbox {eV}\)) and electrostatic potential maps. The potential applications of the 3-(4-chlorophenyl)-1-(pyridin-3-yl)prop-2-en-1-one (CPP) molecule in nonlinear optics are confirmed by second and third harmonic generation studies at five different characteristic wavelengths. The static and dynamic polarizability are found to be many-fold higher than that of urea. The second and third harmonic generation values of the titled molecule are found to be 56 and 158 times higher than standard urea molecule, respectively, computed at same wavelength (i.e. 1064.13 nm). From these studies it is clear that the material possesses superior properties and could be applied in optoelectronic device fabrications.     

Effect of bias and hydrogenation on the elemental concentration and the thermal stability of amorphous thin carbon films,deposited on Si substrate

Amorphous carbon films have been deposited with various levels of negative substrate bias and hydrogen flow rates using argon and argon + nitrogen as sputtering gas. The effect of hydrogenation and substrate bias on the final concentration of trapped elements is studied using ion beam analysis (IBA) techniques. The elemental concentrations were measured in the films deposited on silicon substrates with a 2.5 MeV H⁺ beam and 16 MeV O⁵⁺ beam. Argon was found trapped in the non-hydrogenated films to a level of up to ~ 4.6 %. The concentration of argon increased for the films deposited under higher negative bias. With the introduction of hydrogen, argon trapping was first minimized and later completely eliminated, even at higher bias conditions. This suggests the softness of the films brought on by hydrogenation. Moreover, the effect of bias on the thermal stability of trapped hydrogen in the films was also studied. As the films were heated in-situ in vacuum using a non-gassy button heater, hydrogen was found to be decreasing around 400 °C.     

Effect of Gd doping on structural,optical properties,photoluminescence and electrical characteristics of CdS nanoparticles for optoelectronics

Synthesis of pure and 0.1 to 5?wt.% Gd-doped CdS nanoparticles (NPs) was achieved through a modified domestic microwave-assisted route in a short timespan at 700?W power. The formation of hexagonal CdS NPs was verified via X-ray diffraction analysis, and no structural variation was observed except for lattice variation. The size of the crystallites (D), dislocation concentration, and lattice strain were calculated, and the D was in the range of 3–6?nm. Fourier transform-Raman analysis confirmed the presence of 1LO, 2LO, and 3LO modes at 294.76, 590, and 890?cm^?1, respectively, in all the synthesized nanostructures, with minute variations in their positions due to doping; however, no new mode was observed. The position of the vibration modes was red shifted compared to that of the bulk material, indicating a confinement effect. Scanning electron microscopy (SEM) mapping/energy-dispersive X-ray spectroscopy revealed homogeneous doping of Gd and the presence of all the constituents in the final products. The morphology of the synthesized materials was tested via field-emission SEM, which revealed spherical NPs with small dimensions. Additionally, high-resolution transmission electron microscopy was performed to visualize the shape and size of the prepared 0.1% Gd:CdS NPs. The energy gap was calculated using the Kubelka–Munk theory and found to be in the range of 2.31–2.41?eV. The photoluminescence emission spectra exhibited two green emission peaks at 516?±?2?nm and 555?±?2?nm and showed the reduction of defects with Gd doping in terms of intensity quenching. The dielectric constant (${\epsilon }^{\text{'}}$), loss, and alternating-current electrical properties were studied in the high-frequency range. The values of ${\epsilon }^{\text{'}}$ were in the range of 17–27. An enhancement of these values was observed for CdS when it was doped with Gd. The electrical conductivity exhibited frequency power law behavior.     

CdS/PVA In-Situ Polymerization Composite Films with Enhanced Structural,Optics, Limiting Effect and Electrical Properties

Cadmium sulfide doped Poly(vinyl alcohol) (CdS/PVA) polymeric films have synthesized by using in-situ polymerization technique and ultrasonic approach at the various molar weight of CdS. Subsequently, CdS/PVA polymeric films have been prepared with the objective of studying the effect of CdS nanoparticles on structural, optical and dielectric properties of PVA matrix films. XRD analysis was used to investigate the structural changes of CdS/PVA polymeric films. XRD study evidently shows a cubic crystal structure for CdS powder with the lattice constants a?=?5.818 Å and the space group F-43m. All polymeric films revealed the appearance of smaller new peaks related to the presence of CdS into PVA matrix. The dependence of optical properties was investigated by using UV–vis spectroscopy. The estimated band gaps energies revealed a redshift that confirms the active region in solar cell devices. The optical limiting effect showed a completely UV–Vis blocking of the synthesized polymeric films at the high molar of CdS contents. Dielectric properties were measured by using high-frequency LCR meter (4200-SCS) and were found to be strongly dependent on frequency and molar of CdS concentration. Dielectric permittivities were strongly influenced by the applied angular frequency and the real parts were decreased with increasing the molar CdS concentration. AC conductivity increased with angular frequency and decreased with increase in molar weight of CdS content. The results revealed that all synthesized materials are potentially suitable for optics technology devices.     

Improved Photodetection Performance of Nanostructured CdS films Based Photodetectors Via Novel Er Doping

Journal of Inorganic and Organometallic Polymers and Materials - This work reports the fabrication of Er@CdS films with 0, 1, 3, 5 wt% Er contents incorporated in CdS via spray pyrolysis route. The...     

Development of a highly sensitive UV sensor using Al,Ga, and In-doped NiO thin films via nebulizer spray pyrolysis method for photodetector applications

Journal of Materials Science: Materials in Electronics - Fabrication of highly sensitive p-type-based UV photoconductor with less expense is of utmost importance for next-generation optoelectronic...