Sulfur hexafluoride (SF6) is widely employed in industrial applications due to its interesting insulating properties. However, under electrical discharge conditions, it can undergo decomposition, yielding hazardous gases such as SOF2, SO2F2, and SO2, which can pose significant risks due to their increased toxicity and corrosive nature, affecting human health, the environment, and equipments. In this investigation, we employed density functional theory and ab-initio molecular dynamics to evaluate the stability of AlC3 monolayer and investigate its sensing capabilities. The findings establish the AlC3 monolayer as a champion material for detecting SF6 decomposition gases, specifically SOF2, SO2F2, and SO2. Importantly, the AlC3 monolayer exhibited low sensitivity to humidity and other gases, including CO2, CO, HF, H2, HCN, and H2S, highlighting its exceptional selectivity. SO2F2 exhibited the substantial adsorption energy of −1.36 eV, a work function of 5.2 eV, and a −0.69e charge transfer. Similarly, SO2 and SOF2 displayed significant adsorption energy (-1.19 eV and −1.08 eV, respectively), work functions (4.55 eV and 4.81 eV), and charge transfers (-0.61e and 0.78e). The significant variation in work function upon SO2F2 adsorption indicates the AlC3 monolayer's potential selectivity for SO2F2 over SO2 and SOF2, making it a promising material for surface work function modulated transistors. Ab-initio molecular dynamics simulations confirm AlC3 monolayer stability after adsorption at 300 K, validating predicted positions by density functional theory.

Pb(Mg1/3Nb2/3)O3-PbTiO3 nanoparticles were synthesized by solid-state route. The crystal structure and optical properties were characterized by X-ray diffraction and UV–visible spectroscopy. X-ray diffraction confirmed the perovskite structure and the mean size of the crystallites was determined by employing the Williamson–Hall (W–H) model. From the UV–Visible measurements, several fundamental optical properties such as transmittance, absorbance, refractive index, band gap (Eg), Urbach energy, optical conductivity, dielectric function, and absorption coefficient were determined. The band gap energy was found to be around 3.05 eV with a high transmittance value for high wavelength. Further, the optical data were utilized to investigate the linear susceptibility, third-order nonlinear optical susceptibility, and nonlinear refractive index of the sample. It is found that the values of χ(1), χ(3) and n2 were equal to 0.053 esu, 1.33 × 10−15 esu, and 3.88 × 10−14 esu, respectively.

Sulfur hexafluoride (SF6) 6 ) is widely employed in industrial applications due to its interesting insulating properties. However, under electrical discharge conditions, it can undergo decomposition, yielding hazardous gases such as SOF2, 2 , SO2F2, 2 F 2 , and SO2, 2 , which can pose significant risks due to their increased toxicity and corrosive nature, affecting human health, the environment, and equipments. In this investigation, we employed density functional theory and ab-initio molecular dynamics to evaluate the stability of AlC3 3 monolayer and investigate its sensing capabilities. The findings establish the AlC3 3 monolayer as a champion material for detecting SF6 6 decomposition gases, specifically SOF2, 2 , SO2F2, 2 F 2 , and SO2. 2 . Importantly, the AlC3 3 monolayer exhibited low sensitivity to humidity and other gases, including CO2, 2 , CO, HF, H2, 2 , HCN, and H2S, 2 S, highlighting its exceptional selectivity. SO2F2 2 F 2 exhibited the substantial adsorption energy of-1.36 eV, a work function of 5.2 eV, and a-0.69e charge transfer. Similarly, SO2 2 and SOF2 2 displayed significant adsorption energy (-1.19 eV and-1.08 eV, respectively), work functions (4.55 eV and 4.81 eV), and charge transfers (-0.61e and 0.78e). The significant variation in work function upon SO2F2 2 F 2 adsorption indicates the AlC3 3 monolayer's potential selectivity for SO2F2 2 F 2 over SO2 2 and SOF2, 2 , making it a promising material for surface work function modulated transistors. Ab-initio molecular dynamics simulations confirm AlC3 3 monolayer stability after adsorption at 300 K, validating predicted positions by density functional theory.

In this paper, thin films of Ag 2 ZnSnS 4 (AZTS) were spin-coated on to ordinary glass substrates and annealed at temperatures ranging from 300 to 375 °C without sulfurization. Characterization techniques like X-ray diffraction (XRD), Scanning Electron Microscope (SEM), Raman Spectroscopy (RS), Energy Dispersive X-ray Spectroscopy (EDS), and UV-Vis spectrophotometry were used to investigate the different physical properties of AZTS thin films. The analyses of XRD and Raman patterns showed that AZTS thin films have a polycrystalline structure with peaks corresponding to the pure tetragonal phase. SEM micrographs showed a nearly uniform, dense, and compact surface morphology for AZTS thin film annealed at 375 °C. The films showed absorption coefficients greater than 10 4 cm −1 with band gaps found between 1.50 and 1.59 eV. These properties make AZTS thin films a suitable absorber layer for photovoltaic applications.

We report on the adsorption performances of HCN, H 2 S, HF, and H 2 gases on Nb and Co embedded WS 2 monolayer using density functional theory calculations. The adsorption configurations, adsorption energy, charge transfer, density of state, band structure, and recovery time were studied to evaluate the possible tailoring of gas sensing properties to improve sensitivity and selectivity of the WS 2 monolayer. The results show that HCN exhibits better adsorption on the Nb-embedded WS 2 with an adsorption energy of −1.09 eV and charge transfer of −0.18 e, whereas H 2 S shows superior adsorption on the Co-embedded WS 2 with an adsorption energy of −1.1 eV and charge transfer of 0.23 e. Better sensitivity and selectivity were recorded for the adsorption of the HCN and H 2 S on the Nb and Co-embedded WS 2 monolayer respectively. At 398 K, the recovery times for the two sensing systems are 54 s and 61 s for Nb-embedded WS 2 with HCN and Co-embedded WS 2 with H 2 S respectively making them suitable for gas sensing applications. The study reveals the promising capabilities of Nb-embedded WS 2 and Co-embedded WS 2 in detecting HCN and H 2 S, respectively. In addition, it thoroughly investigates the influence of surface modifications on the characteristics of gas sensors.

This study presents the successful preparation of highly oriented Cs3Bi2I9 films with different thicknesses using sol-gel spin-coating method. X-ray diffraction analysis confirmed a single hexagonal crystal phase with a high orientation along the <0 0 1> direction. The crystallite size in the range of 27 and 41 nm increase with increasing film thickness. The band gap energy ranged from 1.91 to 1.97 eV was found to decrease with increasing film thickness which was associated to the film relaxation with increasing film thickness. The refractive index, absorption index, complex dielectric coefficients, complex optical conductivity coefficients, and the ratio of free charge concentration also were found to increase with film thickness. The first-order linear optical susceptibility ranged from 0.22 to 0.38, the non-linear optical susceptibility chi((3)) and the nonlinear refractive index parameters n((2)) were respectively within the range of 0.4-3.77 x 10(-12)esu 0.96-7.97 x 10(-11)esu, the highest value of all the parameters was found in the visible region at 500 nm. These findings position Cs3Bi2I9 as highly promising material for optoelectronics.

In this manuscript, Sr2CaFe2WO9 triple perovskite, in a powder state, has been studied in the context of these linear and nonlinear optical properties. This material was developed as a powder with a polycrystalline structure by a solid-state reaction. These optical properties were measured from transmittance and absorbance for wavelengths between 250 and 850 nm, using a UV-Visible spectroscopy at room temperature. The analysis of the optical results showed the possibility of using Sr2CaFe2WO9 in optoelectronic technology due to its optical properties suitable for this field. The transmittance and absorbance, absorption coefficient, band gap (Eg), Urbach energy, refractive index, optical conductivity, and dielectric function were investigated. The gap energy of the sample determined by the Tauc method is 3.06 eV, while the derivation of the absorption spectrum fitting (DASF) method showed that the studied material has a direct bandgap. The first and third-order nonlinear susceptibilities, as well as the static and nonlinear refractive indices, were also calculated for the studied powder. Sr2CaFe2WO9 can be exploited as a promising material for upgraded applications in optoelectronic applications, given its optical properties either linear or nonlinear.

The chemical bath deposition technique has found great success in recent years as it has become an integral part of the industrial process for the preparation of large-scale solar cells. In this work we have elaborated CdS thin films on glass substrates by the CBD chemical bath deposition technique from an aqueous solution containing CdCl2 and (NH2)(2)CS as sources of sulfide and cadmium ions for different deposition temperatures. The structural, optical and electrical properties measured before and after thermal annealing, showed that the obtained CdS layers crystallize in the hexagonal structure with a preferential orientation (002) and that the gap value deduced from the transmission measurements is "2.4 eV" with an optical transmission about 80% and resistivity varies between 10(2) and 10(3) Omega.cm depending on the bath temperature. Copyright (C) 2022 Elsevier Ltd. All rights reserved. Selection and peer-review under responsibility of the scientific committee of the 4thInternational Conference on Advanced Materials for Photonics, Sensing and Energy Conversion Energy Applications.

ZnO thin films have been prepared by dip coating sol–gel method using Taguchi technique. The underlying principle was to make something as little as conceivable the measure of examination and make sense of the best conditions for developing ZnO thin films with great properties. We used a trial plan of L9, with three levels and four elements (annealing temperature, precursor concentration, dip coating speed, annealing time). For each paper, three sol–gel arrangements were arranged and test is rehashed three times. A signal to noise and an analysis of variance (ANOVA) were used to determine the best optical and electrical properties. The obtained film was examinated using UV–visible spectroscopy, X-ray diffraction, SEM and EDS. With the legal statement under oath condition, ZnO thin film showed high crystal quality and the transmittance is a greater amount of 90%.

Indium doped Titanium dioxide (TiO2: In) thin layers were deposited on glass substrates by the spray pyrolysis deposition with the substrate temperature 450 degrees C. The structural and the optical properties studies were investigated for the films deposited with various atomic doping indium percentage (0, 1, 3, 5 and 7 at.%). The results of X-ray diffraction (XRD) was shown the presence of anatase peak with a strong orientation along (101) plane. The crystallite size was found to be between 7.09 and 14.43 nm. Raman spectroscopy of undoped and doped TiO2 thin films were confirmed the presence of single phase of anatase TiO2. The optical properties were determined using absorbance and transmittance results in the range of wavelength between 300 and 800 nm. The calculated optical band gap varied between 3.08 and 3.25 eV. The Hall measurement displayed an increase of conductivity 1.04 to 5.03 O-1.cm-1 and the electron mobility from 11.33 to 35.70 cm2/V.s in front of the decrease of the resistivity from 9.56 x 10-1 to 1.98 x 10-1 O.cm for the variation of atomic doping from 0% to 7%. The best obtained properties of undoped and doped TiO2 make our sprayed thin films suitable to be as sensitive layer for optoelectronic applications among these, a gas sensor application.(c) 2022 Elsevier Ltd. All rights reserved.Selection and peer-review under responsibility of the scientific committee of the 4thInternational Conference on Advanced Materials for Photonics, Sensing and Energy Conversion Energy Applications. All rights reserved.

ZnO thin films have been prepared by dip coating sol gel method using Taguchi technique. The underlying principle was to make something as little as conceivable the measure of examination and make sense of the best conditions for developing ZnO thin films with great properties. We used a trial plan of L9, with three levels (high, medium, low) and four elements (annealing temperature, precursor concentration, dip coating speed, annealing time). For each paper three sol-gel arrangements were arranged, and test is rehashed three time. We have chosen to carry out the optimization based on the gap energy calculated from the transmittance of the films obtained. Each sample was characterized with spectrophotometer. This characterization allowed us to draw the transmittance curve and to deduce the gap energy of each deposited ZnO thin film. A signal to noise and an analysis of variance (ANOVA) were used to determine the optical and electrical properties. The film that we obtained with the optimal condition was exanimated by using the characterization methods like UV-visible spectroscopy, X-ray diffraction, SEM (Scanning Electron Microscopy) and EDS (Energy Dispersive Spectroscopy). With the legal statement under oath condition, ZnO thin film showed high crystal quality and the transmittance is a greater amount of 90%.

Cu2ZnSnS4 (CZTS) is considered to be one of the most promising absorber materials capable of driving the development of low cost and high performance photovoltaic. Its direct and tunable band gap of 1.4–1.6 eV, high absorption coefficient over 104 cm−1, earth abundant and non-toxic constituents give it a number of advantages and rise it above other thin film absorber materials like polycrystalline cadmium telluride, copper indium diselenide and its combinations with gallium and/or sulfur (Cu(In,Ga)(S,Se)2). In this present study, wurtzite CZTS nanocrystals have been prepared by a sol–gel route associated to spin coating. The CZTS samples have been characterized structurally by X-ray diffraction (XRD) and Raman spectroscopy, morphologically by scanning electron microscope (SEM) and optically by a vis spectrophotometer. XRD result and Raman analysis revealed a wurtzite structure. SEM studies showed a condensed surface composed of agglomerated nanocrystals and optical absorption showed a band gap of 1.55 eV suitable for photovoltaic applications.

As a promising and alternative solar absorber material, the Cu 2 ZnSnS 4 (CZTS) has gained a broad interest over recent years due to its excellent material properties such as suitable and tunable band gap energy of 1.4–1.6 eV and absorption coefficient over 10 4 cm −1 (Jimbo et al. in Thin Solid Films 515(15):5997–5999, 2007 ; Katagiri et al. in Sol Energy Mater Sol Cells 65(1–4):141–148, 2001 ). In addition, all components of the CZTS are naturally abundant and non toxic. Nowadays solution based-approaches are being developed for the deposition of CZTS to overcome the problem of expensive and complicated vacuum-based methods. In this work, we report the study of properties of the novel wurtzite CZTS material prepared by sol–gel sulfurization as a function of annealing time. The effect of annealing time on structural and optical properties of the films was investigated. The X-ray diffraction analysis confirmed the formation of the wurtzite CZTS phase. The crystallinity of the films increases with an increasing sulfurization time. The values of the optical absorption coefficients for the film were found to be 10 4 cm −1 . The optical band-gap values were estimated to be between 1.58 and 1.79 eV depending on the sulfurization time.

The presence of defects, grain boundaries and other impurities in Cu2ZnSnS4 (CZTS) thin film material is detrimental on output performances of fabricated solar cells. Moreover the formation of non stable and high resistance contacts to CZTS contribute also to lower the values of short circuit density (Jsc), open circuit voltage (Foc), fill factor (FF) and therefore the efficiency of thin film solar cells. This study evaluates the baseline ZnO/CdS/CZTS cell structure using AMPS-1D program and quantifies reasons for the efficiency limits predicted in such a device. The effect of back contact material, acceptor concentration as well as the absorber thickness on CZTS cell performance is also studied. The solar cell with a back contact work function of 5.6 eV, an acceptor concentration of 4×1015cm−3 and an absorber layer's thickness of 2250 nm showed the best performance with a conversion efficiency of 15.68%. This presented work is essential because it can contribute to fully understand the performance of CZTS solar cell and to fabricate cells with a precise control of the process parameters with a reduced surface as well as bulk recombination and secondary phases.

Thin films of Cadmium sulfide (CdS) is one of the promising semiconductor materials which can be used as a tampon materials deposited by chemical bath deposition (CBD) in thin film solar cells thanks to its tunable direct band gap energy, large transmission coefficient and cost effective. The role of the CdS layer is still debated within the scientific community, but the material efficiency obtained with this fine n-type semiconductor layer is very high. It could protect the damage associated with the following spray deposits of defects in the surface of the absorber or adapt the width of the energy band gap between the absorber (~1.2 (eV)) and the window layer (~3.3 (eV)). The aim of this present study is to investigate the influence of deposition parameters of CdS thin films using the L 9 orthogonal array of the Taguchi's design of experiments (DOE) elaborated by CBD method on ordinary glass substrate. The Taguchi design was used to evaluate the effects of four deposition parameters called factors namely the ratios [Cd]/[S], time of deposition, Ammonia concentration [NH4Cl] and volume ratio V(H2O)/V(NH3) on optical properties of elaborated films. The identification of the most influent factor of the deposition process on the band gap energy of elaborated films is also done by employing the analysis of variance (ANOVA). The Taguchi analysis employed in the present investigation led to optimize process parameters for the most optimal deposition conditions. Under the optimized configuration, the CdS films showed optimal gap energy of 2.42 (eV) [1]. The Taguchi analysis employed in the present investigation led to optimize process parameters for the most optimal deposition conditions.

As a promising candidate as absorber layer in thin film solar cells, the Cu2ZnSnS4 (CZTS) material has gained a broad interest over recent years for the production of low-cost solar cells due to its direct and tunable band gap energy, high optical absorption coefficients and also due to the abundance and the non-toxicity of all its constituents. In addition, to solve the problem of expensive and complicated vacuum-based synthesis methods, simple and low-cost methods have been developed for the preparation of this material. In this present work, the CZTS thin films have been prepared using a solution route namely sol-gel, which is a simple and low cost method for a large production of thin films materials and spin coated onto glass substrates. The sol-gel precursor solution was made from metal salts of copper (II) chloride (CuCl2), zinc (II) chloride (ZnCl2), Tin (IV) chloride (SnCl4), and thiourea (CS (NH2)2) dissolved into a mixture of ethanol/water as solvent. The X-ray diffraction studies showed the formation of a kesterite structure with peaks corresponding to (112) and (220) directions. The Raman spectrum indicated the presence of the principal kesterite peak at 336 cm -1 and the existence of a strange peak at 424 cm -1 which could be attributed to the binary compound Cu2S. The absorbance spectrum has been recorded for the estimation of the band gap. The CZTS thin film can be made using a simple spin coating technique, but improvements in the film properties by a suitable annealing time and temperature as well as annealing environment and post deposition needs have to be done for making a quality photovoltaic absorber.

Thin films of Copper zinc tin sulfide (Cu2ZnSnS4, CZTS) is one of the promising semiconductor materials used in over recent years as a next generation of absorber materials in thin film solar cells thanks to its tunable direct band gap energy, large absorption coefficient, cost effective and eco-friendly nature. The aim of this present study is to investigate the influence of parameters deposition of CZTS thin films using the L27 orthogonal array of the Taguchi's design of experiments. CZTS thin films were deposited on ordinary glass substrate by spray pyrolysis technique. The Taguchi design was used to evaluate the effects of seven deposition parameters called factors namely the ratios [Cu]/([Zn]+[Sn]), [Zn]/[Sn] and [S]/[Metal], solution rate, air-compression, time of deposition, substrate temperatures on optical properties of as-sprayed films. The identification of the most influent factors of the deposition process on the band gap energy of as-sprayed films is also done. Under the optimized configuration, the CZTS films showed optimal gap energy of 1.56 eV. The Taguchi analysis employed in the present investigation led to optimize process parameters for the most optimal deposition conditions.

Les couches minces de Cu 2 ZnSnS 4 (CZTS) ont ete preparees par voie chimique sol-gel et deposees sur des substrats de verre par la technique de spin coating. La solution de depot a ete faite a partir des sels de metaux de chlorure de cuivre (II) (CuCl 2 ), chlorure de zinc (II) (ZnCl 2 ), chlorure d’etain (IV) (SnCl 4 ), et de thiouree (CS (NH 2 ) 2 ) dissous dans un melange d’ethanol/eau distillee comme solvant. Les etudes de diffraction de rayons X (DRX) ont revelees la formation d’une structure kesterite avec des pics correspondant aux directions (112), (220), (312). Le spectre Raman a indique la presence d’un pic kesterite principal a la position 336 cm -1 et l’existence d’un pic etrange a la position 424 cm -1 pouvant correspondre au compose binaire Cu 2 S. Les couches minces de CZTS ont montres une transmission d’environ 39% et une absorption optique au dessus de 104 cm -1 avec une energie de gap de 2.34 eV. Ainsi les films de CZTS peuvent etre synthetises par une technique simple telle que le spin coating, mais des ameliorations doivent etre faites au niveau des proprietes des films en choisissant une temperature et un temps de recuit convenables aussi bien qu’un environnement de recuit approprie. Mots-cles :Cu 2 ZnSnS 4 , sol-gel, spin coating, absorbeur photovoltaique.

CuInS2 (CIS), a potential candidate for absorber layer in thin film heterojunction solar cell, has been successfully deposited by spray pyrolysis technique on heated glass substrates at various temperatures. We have investigated the synthesis conditions and some properties of sprayed CuInS2 thin films in order to determine the best preparation conditions for the realization of CIS based photovoltaic solar cells. In order to optimize the synthesis conditions of the CIS films, two series of experiments have been performed. In the first series the substrate temperature was changed from T=598K to 673K by step of 25K, and the spray duration was fixed at 60 min. In the second series the spray duration was varied between 15 min and 60 min and the substrate temperature was fixed at 648K. The structural, morphological, compositional and optical properties of the CIS thin films have been studied using X-ray diffraction (XRD), Raman scattering measurements, scanning electron microscopy (SEM), EDAX, and optical absorption techniques respectively. X-ray diffraction studies reveal that polycrystalline CIS films with chalcopyrite crystal structure and better crystallinity could be obtained for substrate temperatures in the range 648-673K. The optical band gap of films deposited at the substrate temperature 648 K and sprayed during 60 min is close to the ideal band gap for highest theoretical conversion efficiency, with an optical absorption coefficient of 10(5) cm(-)1