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The utilization of non-renewable energy source is expanding quickly which brings about a rising global warming and other ecological issues. To dispose of this perilous circumstance, the analysts put forth attempts to foster innovations that depend on inexhaustible sources. First principle computations of structural, band structure and optical properties of CdZnS2 semiconductors are concentrated in the current paper inside the system of density functional theory (DFT) and Perdew-Burke-Ernzerhof generalized gradient approximation (PBE-GGA) encapsulated in Wien2k code. The full potential linearized augmented plane wave method (FP-LAPW) method is used for solving the basis sets. The band structure and density of states (DOS) are registered for that yield 1.37 eV band gap of this compound. The integrated absorption coefficient is 77.976 5548 (×104 eV/cm) is computed by the absorption spectra. All the electronic and optical properties prove that this compound is reasonable for photovoltaic and optoelectronic applications. [ABSTRACT FROM AUTHOR]

In order to determine the CdMgO2 ternary compound potential use as a photovoltaic material, we examine its optoelectronic properties in this work. The structural, optical, and electrical characteristics of CdMgO2 are computed using the Wien2k program and the first principle method, DFT. In this study, we consider Perdew-Burke-Ernerhof generalised gradient to estimate band gap values. The band structure and density of states of CdMgO2 determine its electronic characteristics. The obtained band gap of CdMgO2 is 0.98 eV that demonstrates semiconductor nature. Some variables, including dielectric constant, absorption, reflectivity, and refraction, are utilized to analyze the optical characteristics of CdMgO2. [ABSTRACT FROM AUTHOR]

The research work presents the optical and electronic properties of the inorganic lead-free halide Si based perovskite: KSiCl3. These properties are computed theoretically using density functional theory (DFT) incorporated in computational tool Wien2k code. This DFT tool is using full potential-linearized augmented plane wave method: FP-LAPW to compute the atomic level calculations. To solve the approximation term of many body Schrodinger equation, Perdew-Burke-Ernzerhof generalized gradient approximation (PBE-GGA) is implemented. The figured energy band gap of this compound is 0.97 eV and results uncover from the electronic band structure and Density of State that it is a semiconductor with direct band gap. Likewise, the integrated absorption coefficient additionally registered through absorption spectra, which gives the value 122.49 (×104 eV/cm). All calculation demonstrates the utility of this compound in the photovoltaic as well as in optoelectronic devices. [ABSTRACT FROM AUTHOR]

The present work focuses on implementing and adapting modelling & analysis via FE based methods for the Aerospace industry components. The hotspots of stress in main landing gear are identified using simulations for different load cases. Another analysis based on Finite Element method is executed to speculate the potential location of initiation of crack with the loads as applied in the repetitive test program. A comparative study is conducted of classical method calculated stress value with software simulation results. The estimation of corresponding fatigue life of main landing gear is also performed. [ABSTRACT FROM AUTHOR]

This investigation depicts an elaborated analysis of optical, structural and electronic properties based on the first-principles method. It is carried out on WIEN2k-a density functional theory tool. BaCu2S2 compound is utilized for the optoelectronic investigation. We used the optimized parameters to yield our results using the Perdew Burke Ernzerhoff exchange-correlation functional. The bandgap obtained is 1.09 eV using modified Becke-Johnson potential. The electronic structure is explained through DOS and bandstructure plot. The dielectric tensor, absorption coefficient, reflection along with refraction value calculation frames the optical property analysing the details of the system. [ABSTRACT FROM AUTHOR]

HgSnP2 is mechanically and thermodynamically stable due to its highest absorption coefficient. In this work, we performed first principle calculation such as structural, optoelectronic properties of HgSnP2 within density functional theory (DFT) using WIEN2k code. Structural and electronic properties were obtained through modified Becke-Johnson (mBJ) potential. We reported band gap for HgSnP2 is 0.54 eV from density functional calculation, which shows its usefulness in the lower layer of multi-junction solar cells. We plotted absorption spectra which gives the high IAC value 201.48 (×104 eV/cm) and exhibit lower reflection value of HgSnP2 also reveals partial isotropic nature of compound. [ABSTRACT FROM AUTHOR]

Current work deal with the theoretical investigation of electronic and optical properties of BeCP2 chalcopyrite semiconductor compound by adopting the density functional theory (DFT) that rely on FP-LAPW (full-potential linearized augmented plane wave) method. Electronic properties are computed by band structure and density of state (DOS) spectra that gives the 1.4 eV band gap of the compound. Through the computations of optical properties, we calculated the integrated absorption coefficient, which gives the value 102.45 (×104 eV/cm). All the electronic and optical responses are investigated by Tran-Blaha modified Becke Johnson potential (TB-mBJ) for yielding accuracy is results. Obtained results affirm the usefulness of BeCP2 chalcopyrite in photovoltaic applications. [ABSTRACT FROM AUTHOR]

In this paper, we determined the structural and optoelectronic properties of BeSiN2 chalcopyrite to explore its role in a photovoltaic material. The structural, optical and electronic properties of BeSiN2 are determined by using DFT approach which is based on the Wien2k code. The first principle method has been executed by considering Tran-Blaha modified Becke Johnson potential approximation (TB-mBJ). The BeSiN2 electronic properties are determined by analysing its band structure and density of states. Our results predict that the BeSiN2 exhibits direct band gap nature with 3.583 eV value. The optical properties of BeSiN2 are explained through some parameters like dielectric function, absorption coefficient, reflectivity and refraction. [ABSTRACT FROM AUTHOR]

The Dye-Sensitized Solar Cells (DSSCs) are globally investigated technology due to their characteristics such as adjustable design like variety of colour and transparency option, light in weight, flexible, able to work in low light situation and short energy payback time photovoltaic (PV) device. These characteristics are particularly well suited for integrated PV in buildings and automobiles, as well as indoor or portable light applications. In this paper, an overview of building integrated PV and building applied PV were discussed. The colour and transparency characterization of the semi-transparent DSSC are addressed and calculation expressions are defined in detail. [ABSTRACT FROM AUTHOR]

To understand behavior of lithium-ion battery in electric vehicle is very crucial for their safe and efficient operation. In this work, higher order ECM model with three RC branches has been investigated for modeling and simulation of INR 18650-20R lithium ion battery. Experimental data of incremental OCV test were used for parametrization of the model at 0 °C, 25 °C and 45 °C, respectively. Trust-region reflective least squares algorithm was used to identify model parameters that were stored as flexible look-up tables. For validation, the simulated voltage profiles of the ECM model were compared with experimental voltage profiles of FUDS profile, DST profile, BJDST profile and US06 profiles at 0 °C, 25 °C and 45 °C, respectively. The results confirm that the model can simulate the voltage profile at different temperature with accuracy of within 3%. The results so obtained discloses the great importance of 3-RC branch equivalent circuit model in practical implementation to various battery management systems for electric vehicles applications. [ABSTRACT FROM AUTHOR]

Battery state of charge (SoC) estimation is very crucial for the safe operation of electric vehicles (EVs). For practical application, dynamic profiles resembling the EV drive cycle profiles should be considered for SoC estimation of lithium-ion battery with high accuracy. In this paper, multivariate adaptive regression splines (MARS) method, a nonlinear and nonparametric regression approach, is used for SoC estimation of INR1865020R lithium-ion battery. The MARS model is trained by experimental dynamic stress testing (DST) and federal urban driving schedule (FUDS) profiles at 25°C, as per the US Advanced Battery Consortium (USABC) testing procedure. These dynamic profiles consider various current steps with a wide range of amplitudes for different time duration to include regenerative charging. The developed MARS model is then validated using an independent US06 highway driving schedule. The results show good agreement with the experimental data with a maximum error of 6%, suggesting the potential future application of the MARS model integrated with a battery management system for SoC estimation. [ABSTRACT FROM AUTHOR]

Dye sensitized solar cells (DSSCs) are promisingly eco-friendly, clean, efficient, simple fabrication process and low cost photovoltaic (PV) device as compared to conventional silicon based device. It can also be used in building- integrated PV, serving as flexible devices for walls or windows. The main components of DSSCs are dyes and semiconductor oxides. The various semiconductor oxides like SnO2, TiO2, ZnO, and Nb2O5 etc. have been used as an electron transport medium. Among these materials, ZnO has shown effective performance and good choice for DSSCs due to its distinctive qualities such as easy synthesis, non-toxic, low cost and broad energy bandgap (∼3.37 eV). In this paper, we demonstrate the synthesis of ZnO nanoparticles (NPs) with their XRD pattern and UV- visible characterization. Using this ZnO NPs DSSC was fabricated under ambient condition and effective power conversion efficiency (η) ∼2.4% was obtained. It also shows other relevant PV parameters: fill factor (FF), open-circuit voltage (Voc) and short-circuit current density (Jsc). [ABSTRACT FROM AUTHOR]

The current research work presents the impact of aluminum insertion on the material properties such as its structure, opto-electronic behavior of thin film CuGaSe2. All the calculations are performed by using density functional theory (DFT) based on the Full Potential Linear Augmented Plane Wave Method (FP-LAPW). The structural, electronic and optical properties are investigated by using the Tran-Blaha Modified Becke-Johnson potential approximation (TB-mBJ) in order to yield most accurate results. Thin film CuGaSe2 is constructed by a 2×2×2 dimensional supercell in which a vacuum of 10 Å is inserted. In this supercell 11.11% of aluminum is doped at gallium site in order to increase its band gap. Electronic properties are investigated by the energy band structure, total and partial density of state (DOS) spectra. The obtained value of energy band gap of pure CuGaSe2 is 1.17 eV and with doping it increases up to 1.27 eV. Through the absorption spectra it is proved that absorption for the solar radiation is also increases with the insertion of aluminum. The obtained results signify that the thin film of aluminum doped CuGaSe2 can be utilized in flexible solar cell applications. [ABSTRACT FROM AUTHOR]

A solution to low cost electricity has been provided by the innovation of Thin-film flexible photovoltaics or solar cells which include a wide variety of organic, inorganic and organic–inorganic solar cells laid over substrates that are flexible and offer high-throughput technologies. The highest efficiencies are exhibited by CIGS among all thin-film PV devices. Thus justifying it to be present as the most appropriate and optimal thin film PV material with an efficiency of 18.8 %. Ternary chalcopyrite compounds (CuGaSe2, CuInS2, CuInSe2, CuAlSe2) offer large optical absorption coefficient and act as an absorber in thin films solar cells. In this paper we have presented a Density Functional Theory calculation of Al-doped CuInSe2 thin film of vacuum size 10 Å offering a bandgap nearby to the bulk CuInSe2 thus stating its apt configuration. The analysis of electronic and optical properties of this system is deduced by Trans-Blaha Modified Becke Johnson (TB-mBJ) functional and the bandgap is observed to be 1.02 eV. By increasing the amount of Al in the system we can increase the bandgap to its suitable range of solar spectrum thus define the usage of this thin film in optoelectronic applications. [ABSTRACT FROM AUTHOR]

Flow past cube with wings under the influence of gusty flow is investigated in this paper. Gusty nature is incorporated at inlet by using User Defined Functions (UDF). Three-dimensional numerical simulations have been carried out using commercial software ANSYS Fluent 18.1. Flow field behavior has been presented using vorticity contours at fixed Reynolds number equal to 300 and varying frequency of gust at inlet. Wake oscillation frequency has been reported using time-varying signal of lift coefficient with respect to inlet flow frequency. The mean drag coefficient is found to decrease with increase in inlet flow frequency. At high frequency (say 4 Hz) lift forces on geometry are vanishing. [ABSTRACT FROM AUTHOR]

This paper presents the structural and optoelectronic behavior of ZnSiP2 compound theoretically. The calculations are performed using full potential linearized augmented plane wave method (FP-LAPW) within density functional theory (DFT) as embodied in WIEN2K code. For the accuracy of calculation, Perdew-Burke generalized gradient approximation (PBE-GGA) is used. Based on the energy bands, the forbidden band gap of ZnSiP2 was found to be 1.37 eV which is suitable for photovoltaic applications. The formation of bands are explained with the help of spectra of density of states (DOS) to determine the effect of Ge doping at Si site on the electronic structure. We have also performed the computations for ZnSi0.875Ge0.125P2. Energy dependent absorption spectra is also reported in this paper to highlight the possible utilization of these compounds in optoelectronic devices. [ABSTRACT FROM AUTHOR]

In this paper, we introduced certain new subclass of the function class Σ of analytic and bi-univalent function in the open unit disk 𝕌, which is associated with the class Pm(b, β). We find estimates on the first two Taylor-MacLaurin coefficients |a2| and |a3| for functions belonging to this subclass. [ABSTRACT FROM AUTHOR]

We report the electronic and magnetic properties of ternary GdNiSb and GdPtSb compounds with cubic MgAgAs type structure. The energy bands, density of states and atom specific magnetic moments of compounds have been computed using GGA+U approach. The calculations predict that GdNiSb is a small band gap semiconductor whereas GdPtSb is metallic in nature. [ABSTRACT FROM AUTHOR]

This investigation depicts an elaborated analysis of optical, structural and electronic properties based on the first-principles method. It is carried out on WIEN2k-a density functional theory tool. BaCu2S2 compound is utilized for the optoelectronic investigation. We used the optimized parameters to yield our results using the Perdew Burke Ernzerhoff exchange-correlation functional. The bandgap obtained is 1.09 eV using modified Becke-Johnson potential. The electronic structure is explained through DOS and bandstructure plot. The dielectric tensor, absorption coefficient, reflection along with refraction value calculation frames the optical property analysing the details of the system. [ABSTRACT FROM AUTHOR]

The first principle investigation of ZnGeAs2 has been performed using most accurate Tran-Blaha modified Becke Johnson (TB-mBJ) exchange potential. The available exchange potential is a full potential linear augmented wave (FP-LAPW) method based on density functional calculations. Band gap reported in present calculation indicates direct nature of 1.18 eV magnitude. To deduce optical behavior, properties such as imaginary component of dielectric tensor, reflectivity, refractivity and integrated absorption coefficient are computed using WIEN2k package. Optical spectra's component i.e. parallel and perpendicular are observed to be nearly coinciding with each other. This clearly indicates isotropic nature of the material. The present band gap scale and optical response recorded for the material indicates active utilization of these compounds in optoelectronic and other photovoltaic applications. [ABSTRACT FROM AUTHOR]

In order to determine the CdMgO2 ternary compound potential use as a photovoltaic material, we examine its optoelectronic properties in this work. The structural, optical, and electrical characteristics of CdMgO2 are computed using the Wien2k program and the first principle method, DFT. In this study, we consider Perdew-Burke-Ernerhof generalised gradient to estimate band gap values. The band structure and density of states of CdMgO2 determine its electronic characteristics. The obtained band gap of CdMgO2 is 0.98 eV that demonstrates semiconductor nature. Some variables, including dielectric constant, absorption, reflectivity, and refraction, are utilized to analyze the optical characteristics of CdMgO2. [ABSTRACT FROM AUTHOR]

In this paper, the first principle calculations are performed to analyze the structural, electronic and optical behavior of promising solar materials (Cd,Zn)Ga2Te4. To perform these calculations we have used one of the most accurate Full Potential Linearized Augmented Plane Wave (FP-LAPW) method. The ground state properties of these compounds are confirmed over here after proper examination of energy and charge convergence using Perdew-Burke-Ernzerhof (PBE-sol) exchange correlation potential. The investigations performed such as energy band structure, Density of States (DOS), optical parameters like complex dielectric function and absorption co-efficient are discussed over here to understand the overall response of the chosen system. [ABSTRACT FROM AUTHOR]