Journal of Computational Electronics最新文献

{"title":"Enhancing dye sensitized solar cells performance through quinoxaline based organic dye sensitizers","authors":"Rajaa Diany,&nbsp;Said Kerraj,&nbsp;Abdelkhalk Aboulouard,&nbsp;Asad Syed,&nbsp;Abdellah Zeroual,&nbsp;Ali H. Bahkali,&nbsp;Mohamed El Idrissi,&nbsp;Mohammed Salah,&nbsp;Abdessamad Tounsi","doi":"10.1007/s10825-024-02211-3","DOIUrl":"10.1007/s10825-024-02211-3","url":null,"abstract":"<div><p>We present the characterization of seven newly developed organic dyes tailored for application in dye-sensitized solar cells (DSSCs). At the core of their structures is 8,10-di(thiophen-2-yl) trithieno[3,4-b:3′,2′-f:2″,3″-h] quinoxaline, serving as the electron-donor group across all dyes. Employing density functional theory (DFT) and time-dependent DFT (TD-DFT) techniques with the CAM-B3LYP level and 6-31G(d,p) basis set, we delved into molecular structures, frontier molecular orbitals (FMOs), and various electronic chemical properties. This investigation is aimed at unraveling their ultraviolet–visible (UV–Vis) absorption properties, electron injection free energy, and global hardness (<i>η</i>), electronegativity (<i>χ</i>), and chemical potential (<i>µ</i>). These insights shed light on the stability and potential utility of these dyes as sensitizers in DSSCs. Furthermore, computation and discussion of the open-circuit voltage (<span>({V}_{OC})</span>) underscored the promising nature of these seven new organic dyes with D-A molecules, positioning them as strong contenders for DSSC applications, all anchored around 8,10-di(thiophen-2-yl) trithieno[3,4-b:3′,2′-f:2',3″-h] quinoxaline as the electron-donor group.</p></div>","PeriodicalId":620,"journal":{"name":"Journal of Computational Electronics","volume":"23 6","pages":"1195 - 1208"},"PeriodicalIF":2.2,"publicationDate":"2024-08-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142194962","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Conductance characteristics of naphthopyran as a light-sensitive molecular optical junction: a joint NEGF-DFT and TD-DFT study","authors":"Vahidreza Darugar,&nbsp;Mohammad Vakili,&nbsp;Somayeh Heydari,&nbsp;Ali Reza Berenji","doi":"10.1007/s10825-024-02215-z","DOIUrl":"10.1007/s10825-024-02215-z","url":null,"abstract":"<div><p>Here, the electronic conductance characteristics of naphthopyran were studied using non-equilibrium Green’s function density functional theory (NEGF-DFT) and time-dependent density functional theory (TD-DFT) methods. When naphthopyran is exposed to UV or visible light, the specified structure can switch between its open and closed forms. Molecular geometries, surface material types (platinum, gold, and silver), switching ratios, gaps between HOMO and LUMO levels, transmission spectra, and PDOS at different bias voltages were studied. It was found that the conductance of naphthopyran changed from an off-state (high resistance) to an on-state (low resistance) when the molecular optical junction converted from the open to the closed configuration.</p></div>","PeriodicalId":620,"journal":{"name":"Journal of Computational Electronics","volume":"23 6","pages":"1306 - 1314"},"PeriodicalIF":2.2,"publicationDate":"2024-08-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s10825-024-02215-z.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142194964","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A DFT investigation of Sc-based perovskite-type hydrides XScH3 (X = K, Na) for hydrogen storage application","authors":"Huma Shabbir,&nbsp;Muhammad Usman,&nbsp;Jalil Ur Rehman,&nbsp;Douxing Pan,&nbsp;Syed Mansoor Ali,&nbsp;Rajeh Alotaibi","doi":"10.1007/s10825-024-02217-x","DOIUrl":"10.1007/s10825-024-02217-x","url":null,"abstract":"<div><p>The current study delves into the physical properties and hydrogen storage capabilities of XScH₃ (X = K, Na) using the CASTEP code by leveraging the GGA-PBE method. The examined values of the lattice constants for KScH₃ and NaScH₃, are 4.19 and 4.07 Å, respectively. With a zero band gap revealing the metallic behavior, both compounds are discovered to be mechanically and thermodynamically stable in the cubic phase. Both compounds exhibit substantially enhanced conductivity and absorption in the low-energy range. While comparing NaScH₃ to KScH₃, the reflectivity and refractive index values for the former are significantly higher. Both the materials possess anisotropic and hard nature represented by anisotropic factor, young’s modulus, bulk modulus and mean shear modulus. Both compounds exhibit the brittle nature which is investigated with the help of poisson ratio and Pugh’s ratio. The values of bulk modulus, young’s modulus and mean shear modulus are higher for KScH₃ than NaScH₃ showing more hardness in KScH₃. The ratio of gravimetric hydrogen storage is found 3.48 and 4.27 wt %, for KScH₃ and NaScH₃, respectively which shows that both materials can accommodate a good amount of hydrogen, however, NaScH₃ can be preferred for hydrogen storage applications due to the higher storage capacity of hydrogen.</p></div>","PeriodicalId":620,"journal":{"name":"Journal of Computational Electronics","volume":"23 6","pages":"1238 - 1248"},"PeriodicalIF":2.2,"publicationDate":"2024-08-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142194967","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Enhanced thermoelectric performance of Zr1−xNiSnTax half-Heusler alloys: a first-principle study","authors":"Di Cao,&nbsp;Jiannong Cao","doi":"10.1007/s10825-024-02207-z","DOIUrl":"10.1007/s10825-024-02207-z","url":null,"abstract":"<div><p>First-principles calculations combined with the Boltzmann transport theory were used to calculate the thermoelectric characteristics of Zr_1−xNiSnTa_x (x = 0, 1/4, 1/8, 1/12, 1/16, 1/24, 1/32, 1/36, 1/48, and 1/64). Ta-doped ZrNiSn can effectively improve the Seebeck coefficient of Zr_1−xNiSnTa_x, and it can also reduce its thermal conductivity. The maximum Seebeck coefficients of <i>p</i>-type and <i>n</i>-type Zr_3/4NiSnTa_1/4 are 1117.58 μV/K and − 1059.47 μV/K, respectively. The maximum thermoelectric figure of merit of the <i>p</i>-type Zr_3/4NiSnTa_1/4 thermoelectric material is 0.98, and the maximum thermoelectric figure of merit of the <i>n</i>-type Zr_3/4NiSnTa_1/4 thermoelectric material is 0.97. The optimum thermoelectric figure of merit of Zr_1−xNiSnTa_x studied in this paper is higher than those of other studies. Our results demonstrate the good potential thermoelectric material of Zr_1−xNiSnTa_x for thermoelectric device applications.</p></div>","PeriodicalId":620,"journal":{"name":"Journal of Computational Electronics","volume":"23 6","pages":"1209 - 1216"},"PeriodicalIF":2.2,"publicationDate":"2024-08-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141930636","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Theoretical prediction of the mechanical, electronic, optical and thermodynamic properties of antiperovskites A3BO (A = K, Rb and B = Au, Br) using DFT scheme: new candidate for optoelectronic devices application","authors":"Salah Uddin,&nbsp;Akash Das,&nbsp;M. A. Rayhan,&nbsp;Sohail Ahmad,&nbsp;Rashel Mohammad Khokan,&nbsp;Md. Rasheduzzaman,&nbsp;Remon Das,&nbsp;Aasim Ullah,&nbsp;Yasir Arafat,&nbsp;Md. Zahid Hasan","doi":"10.1007/s10825-024-02213-1","DOIUrl":"10.1007/s10825-024-02213-1","url":null,"abstract":"<div><p>Density Functional Theory (DFT) is incorporated in this study to examine the thermodynamic, electronic, mechanical, and optical characteristics of antiperovskite compounds A₃BO (A = K, Rb and B = Au, Br). The purpose of the study is to demonstrate a comprehensive understanding of these materials and their potential applications across various fields emphasizing their stability and energetic profiles. The electronic properties, including band structures, and density of states are also analyzed to understand the electrical behavior of these materials, which enables predicting their conductive and semiconductor nature. The band gaps of K₃AuO, K₃BrO, Rb₃AuO, and Rb₃BrO are 0.72 eV, 0.80 eV, 0.15 eV, and 0.29 eV, respectively. The study also investigated the mechanical properties of the antiperovskite structures, including elastic constants, bulk modulus, and shear modulus to provide insights into their mechanical stability and durability. Their Pugh’s ratio (B/G) is below 1.75 and negative Cauchy pressure indicates these compounds are brittle. And machinability index B/C₄₄ &gt; 1.5 implies excellent lubricating properties. This phenomenon extends the potential industrial application of materials with specific mechanical integrity to their structural components. Additionally, the study investigated the optical properties of the A₃BO antiperovskite compounds, including the dielectric function, loss function, reflectivity, conductivity, refractive index, and absorption spectra. These findings provide a comprehensive understanding of how these materials interact with light, which could be useful in the development of optoelectronic devices. Overall, this DFT study provides significant insights into the multifaceted properties of A₃BO antiperovskite compounds, laying the groundwork for further experimental exploration and facilitating the targeted design of materials with tailored properties for specific technological applications.</p></div>","PeriodicalId":620,"journal":{"name":"Journal of Computational Electronics","volume":"23 6","pages":"1217 - 1237"},"PeriodicalIF":2.2,"publicationDate":"2024-08-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141920006","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"War strategy optimization-based methods for pattern synthesis of antenna arrays and optimization of microstrip patch antenna","authors":"Renjing Gao,&nbsp;Wei Tong,&nbsp;Mingyue Zhang,&nbsp;Qi Wang","doi":"10.1007/s10825-024-02210-4","DOIUrl":"10.1007/s10825-024-02210-4","url":null,"abstract":"<div><p>This paper first presents an application of the war strategy optimization (WSO) algorithm in pattern synthesis of antenna arrays and dimensions optimization of microstrip patch antenna. As a new type of evolutionary algorithm inspired by nature, the WSO algorithm has global optimization ability in solving complex problem including nonlinearity and nonconvexity; therefore, it will exhibit the potential advantages in the above two typical multivariate nonlinear problems. For solving pattern synthesis problem, the sidelobe reduction synthesis and null controlling of linear antenna arrays with different element are selected as numerical cases, and the WSO algorithm achieves the desired main beams width and null depth by optimizing the amplitude-only and the phase-only, respectively. For dimensions optimization of microstrip patch antenna, the WSO algorithm realizes the minimized reflection coefficient (S₁₁) of − 80 dB at 3.1G Hz by optimizing the width and length of rectangle patch antenna. Moreover, compared with the Grasshopper optimization algorithm, the gray wolf optimization algorithm, and the invasive weed optimization algorithm, the WSO algorithm shows higher computational accuracy and faster convergence speed for solving the above two types of optimization problem. Therefore, the WSO algorithm can be widely used to in electromagnetic structure design.</p></div>","PeriodicalId":620,"journal":{"name":"Journal of Computational Electronics","volume":"23 5","pages":"1125 - 1134"},"PeriodicalIF":2.2,"publicationDate":"2024-08-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141929678","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Estimating equivalent circuit parameters in various photovoltaic models and modules using the dingo optimization algorithm","authors":"Hasan Temurtaş,&nbsp;Gürcan Yavuz,&nbsp;Serdar Özyön,&nbsp;Aybüke Ünlü","doi":"10.1007/s10825-024-02205-1","DOIUrl":"10.1007/s10825-024-02205-1","url":null,"abstract":"<div><p>While the demand for electrical energy in the world increases daily, a large part of this demand is still provided by fossil fuels. However, the most significant contribution to solving the economic and environmental problems that arise is the spread of renewable energy production systems. Solar power generation systems are one of these renewable energy generation systems. In this study, cell and module parameters are modeled and estimated in different ways to obtain maximum energy from solar cells used in solar power generation systems. Cell and model vendors need to provide complete information to the end user. Therefore, the systems created turn into a nonlinear problem with many unknown parameters. In this study, single-diode model (SDM), double-diode model (DDM), and triple diode model (TDM) for photovoltaic (PV) cells as well as parameter estimations of four different PV modules produced by other vendors were performed for the first time with the dingo optimization algorithm (DOA). The mathematical model of PV module parameters is derived using open-circuit voltage (<i>V</i>_oc), short-circuit current (<i>I</i>_sc), and maximum power point values (<i>P</i>_mpp). The parameter values obtained by the algorithm aim to get the maximum power point curve for each model and module with minimum error. These values are compared with five traditional and five recent meta-heuristic algorithms, which have extreme positions in the literature.</p></div>","PeriodicalId":620,"journal":{"name":"Journal of Computational Electronics","volume":"23 5","pages":"1049 - 1090"},"PeriodicalIF":2.2,"publicationDate":"2024-08-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141930496","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Strain engineered < Si/Si0.97C0.03 > superlattice photodetector for optoelectronic applications: a comprehensive numerical analysis and experimental verification","authors":"Moumita Chakraborty,&nbsp;Pradip Kumar Sadhu,&nbsp;Abhijit Kundu,&nbsp;Moumita Mukherjee","doi":"10.1007/s10825-024-02209-x","DOIUrl":"10.1007/s10825-024-02209-x","url":null,"abstract":"<div><p>In this paper, a strain-modified Si/Si_0.97C_0.03 asymmetrical superlattice exotic type (p + -i-p-n +) avalanche photodetector has been designed for applications on the infrared wavelength region. The photoelectric characteristics of the device are studied by developing a self-consistent quantum phenomena-based drift–diffusion model in conjunction with PSpice simulator. The overall performance of the device has been boosted significantly by introducing strain engineering which enhances the out-plane mobility of the charge particles in the intrinsic/active region of the device. The strain is produced in the intrinsic/active region by inclusion of small amount of carbon (C) into the pure Si material. The proposed strain-modified exotic avalanche photodetector exhibits better performance in terms of quantum efficiency (0.671) and photo-responsivity (0.645 A/W) compared to its planer unstrained Si counterpart (quantum efficiency: 0.481, photo-responsivity: 0.524A/W) at 1800 nm wavelength. Additionally, a 3 × 4 array of photodetectors has been designed using this device and its optoelectronic properties are studied in the IR wavelength region. The superiority of the performance of the 3 × 4 array of photodetectors is established in terms of better quantum efficiency (0.872) and better photo-responsivity (0.851 A/W). The validity of quantum phenomena-based drift–diffusion model is established by comparing the simulated data with experimental findings under similar operating conditions. The developed device can be used in defense as well as biomedical industries for sensing applications.</p></div>","PeriodicalId":620,"journal":{"name":"Journal of Computational Electronics","volume":"23 5","pages":"1111 - 1124"},"PeriodicalIF":2.2,"publicationDate":"2024-08-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141930498","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Theoretical calculations of the optoelectronic properties of a penta-graphene monolayer: study of many-body effects","authors":"B. Minaie,&nbsp;S. A. Ketabi,&nbsp;J. M. De Sousa","doi":"10.1007/s10825-024-02208-y","DOIUrl":"10.1007/s10825-024-02208-y","url":null,"abstract":"<div><p>Based on density functional theory (DFT), the GW approximation and Bethe–Salpeter equation (BSE), we performed a theoretical calculation to study the electronic and optical properties of penta-graphene (PG) monolayers. Our findings reveal that PG behaves as a semiconductor with an indirect band gap of 2.27 eV at the DFT-GGA level. By incorporating the GW approximation based on many-body perturbation theory, we observed an increase in the band gap, resulting in a quasi-direct band gap of 4.53 eV. Furthermore, we employed the G₀W₀-RPA and G₀W₀-BSE approximations to compute the optical spectra of the monolayer in the absence and in the presence of electron–hole interaction, respectively. The results indicate that the inclusion of electron–hole interactions leads to a red-shift of the absorption spectrum towards lower energies compared to the spectrum obtained from the G₀W₀-RPA approximation. Notably, the optical absorption spectra are predominantly governed by the first bound exciton, characterized by a significant binding energy of 2.07 eV. Our results suggest that the PG monolayer, with its wider band gap and enhanced excitonic effects, is potentially a suitable candidate for the design and fabrication of optoelectronic components.</p></div>","PeriodicalId":620,"journal":{"name":"Journal of Computational Electronics","volume":"23 5","pages":"1102 - 1110"},"PeriodicalIF":2.2,"publicationDate":"2024-08-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141885948","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A new behavioral-level model of superconducting Josephson junctions with Simulink","authors":"Yalin Zhong,&nbsp;Peng Chen","doi":"10.1007/s10825-024-02206-0","DOIUrl":"10.1007/s10825-024-02206-0","url":null,"abstract":"<div><p>Josephson junctions based on superconducting materials are fundamental components for quantum detection, quantum communication and quantum computers. An accurate behavioral model of Josephson junctions is the prerequisite for predicting the response (or the behavior) of various superconducting circuits. In this study, we present a resistively and capacitively shunted junction model-based behavioral-level model for the current–voltage characteristics of Josephson junctions. This model accurately predicts the current–voltage characteristics and their temperature dependencies of Josephson junctions made of different materials under three typical working modes: underdamped voltage-driven, overdamped current-driven, and underdamped current-driven. Additionally, it forecasts the critical current and superconducting energy gap characteristics with respect to temperature, as well as the constraint relationship between the shunt resistance, superconducting energy gap, and critical current. Comparing the measured data with the simulation predictions, the model has an average accuracy of 89.28<span>(%)</span>, which demonstrate its reliability.</p></div>","PeriodicalId":620,"journal":{"name":"Journal of Computational Electronics","volume":"23 5","pages":"1091 - 1101"},"PeriodicalIF":2.2,"publicationDate":"2024-08-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141930497","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}