A recently reported Nile red (NR) dye conjugated with benzothiadiazole species paves the way for the development of novel organic-based sensitizers used in solar cells whose structures are susceptible to modifications. Thus, six novel NR structures were derived from two previously developed structures in laboratories. In this study, density functional theory (DFT) calculations and time-dependent DFT (TD-DFT) were used to determine the optoelectronic properties of the NR-derived moieties such as absorption spectra. Various linkers were investigated in an attempt to understand the impact of π-linkers on the optoelectronic properties. According to the findings, the presence of furan species led to the planarity of the molecule and a reduction in the band gap between the LUMO and the HOMO. Each one of the aforementioned molecules exhibited great delocalization of π-electrons. Based on the TD-DFT calculations, two furans had the highest value for the red-shift. There is an excellent correlation observed between the computed optoelectronic properties and calculated HOMO-LUMO gaps. In conclusion, the current work aimed at clarifying the impact of π-linkers on the photophysical properties of the NR-derived moieties. Also, the current study provided useful insights into the development of novel species used in optoelectronic devices.
The study of improved model for measuring the total nuclear fusion cross section characteristics the D-D reaction may play an important role in deciding or determining the hot plasma parameters such as mean free path , the reaction rate , reactivity and energy for emitted neutrons or protons in our work we see the it is necessary to modify the empirical formulas included the total cross section in order to arrive or achieve good agreement with the international publish result.
The inhibitory behavior of L-Cysteine (Cys) and its derivatives towards iron corrosion through density functional theory (DFT) was investigated. The current research study undertakes a rigorous evaluation of global as well as local reactivity descriptors of the Cys in protonated as well as neutral forms and the changes in reactivity after the combination of Cys into di- and tripeptides. The inhibitory effect of di- and tri-peptides increases since, in the molecular structure, the number of reaction centers increase. We computed the adsorption energies (Eads) and low energy complexes with most stability for the adsorption of small peptides and Cys amino acids onto the surfaces of Fe (1 1 1). We found that the adsorption of tri-peptides onto
... Show MoreThe pollution producing from textile industries effluents is growing since the years, due to at discharged lots of it in water without treatment. The resulting effluent is colourful, highly toxic, and poses a significant environmental hazard. This problem can be solved by using enzymic biological treatment, where the Congo red dye was used with concentrations (100,200,300,500) mg /L, pH values (3,4,5,6,7,8), and variable temperatures (25,35,45)°C, the best removal of Congo red (CR) dye under optimum conditions for degradation was at concentration of 100 mg/L, at (pH 6, 25 °C) with efficiency of 99.85 % using the peroxidase enzyme extracted from red radish plant, while the removal percentage decreased when increase dye concentration
... Show MoreDue to the urgent need to develop technologies for continuous glucose monitoring in diabetes individuals, poten tial research has been applied by invoking the microwave tech niques. Therefore, this work presents a novel technique based on a single port microwave circuit, antenna structure, based on Metamaterial (MTM) transmission line defected patch for sensing the blood glucose level in noninvasive process. For that, the proposed antenna is invoked to measure the blood glu cose through the field leakages penetrated to the human blood through the skin. The proposed sensor is constructed from a closed loop connected to an interdigital capacitor to magnify the electric field fringing at the patch center. The proposed an tenna sensor i
... Show MoreThe cost-effective carbon cross-linked Y zeolite nanocrystals composite (NYC) was prepared using an eco-friendly substrate prepared from bio-waste and organic adhesive at intermediate conditions. The green synthesis method dependent in this study assures using chemically harmless compounds to ensure homogeneous distribution of zeolite over porous carbon. The greenly prepared cross-linked composite was extensively characterized using Fourier transform infrared, nitrogen adsorption/desorption, Field emission scanning electron microscope, Dispersive analysis by X-ray, Thermogravimetric analysis, and X-ray diffraction. NYC had a surface area of 176.44 m2/g, and a pore volume of 0.0573 cm3/g. NYC had a multi-function nature, sustained at a long-
... Show MoreIn this study, a different design of passive air Solar Chimney(SC)was tested by installing it in the south wall of insulated test room in Baghdad city. The SC was designed from vertical and inclined parts connected serially together, the vertical SC (first part) has a single pass and Thermal Energy Storage Box Collector (TESB (refined paraffin wax as Phase Change Material(PCM)-Copper Foam Matrix(CFM))), while the inclined SC was designed in single pass, double passes and double pass with TESB (semi refined paraffin wax with copper foam matrix) with selective working angle ((30o, 45o and 60o). A computational model was employed and solved by Finite Volume Method (FVM) to simulate the air i
... Show MoreIn this study, pebble bed as an absorber and storage material was placed in a south facing, flat plate air-type solar collector at fixed tilt angle of (45°). The effect of this material and differ- ent parameters on collector efficiency has been investigated experimentally and
theoretically. Two operation modes were employed to study the performance of the solar air heater. An inte- grated mode of continuous operation of the system during the period of (11:00 am – 3:00 pm) and non-integrated mode in which the system stored the solar energy through the day then used the stored energy during the period of (3:00 pm – 8:00 pm). The results of parametric study in case of continuous operating showed that the maximum average temperatur
The structural, optical and photoelectrical properties of fabricated diffusion heterojunction (HJ) solar cell, from n-type c-Si wafer of [400] direction with Boron, has been studied. AgAl alloys was used because of its properties that affect as a good connection materials. TiO2 has been used as a reflecting layer to increase the absorption radiation. The HJ has direct allowed energy gap equal to 3.1 eV. The c-Si/B HJ solar cell yielded has an active area conversion efficiency of 16.4% with an open circuit voltage of (Voc) 0.592V, short circuit current (Isc) of 2.042mA, fill factor (F.F) of 0.682 and % =10.54.
Abstract. Silver, Indium Selenium thin film with a thickness (5001±30) nm, deposited by thermal evaporation methods at RT and annealing3temperature (Ta=400, 500 and 600) K on a substrate of glass to study structural and optical properties of thin films and on p-Si wafer to fabricate the AgInSe2/p-Si heterojunction solar cell. XRD analysis shows that the AgInSe2 (AIS) deposited film at RT and annealing3temperature (Ta=400, 500 and 600) K have polycrystalline structure. The average grain size has been estimated from AFM images. The energy gap was estimated from the optical transmittance using a spectrometer type (UV.-Visible 1800 spectra photometer). From I-V characterization , the photovoltaic parameters such as, open-circuit voltage, short
... Show MoreAn Experimental comparison between the current-voltage
characteristic and the efficiency conversion from solar to electric energy were studied for square and circular single crystal silicon solar
cell of equal area (35.28 cm2) . The results show that the solar shape is
an important factor in calculating the current-voltage characteristics and efficiency of the solar cell. It was shown that the performance effici
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