Journal of Computational Electronics最新文献

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Novel 4H-SiC MESFET with amended minimum noise figure for high-frequency applications 新型4H-SiC MESFET,修正最小噪声系数,适用于高频应用
IF 2.2 4区 工程技术
Journal of Computational Electronics Pub Date : 2025-04-25 DOI: 10.1007/s10825-025-02322-5
Zohreh Roustaie, Ali A. Orouji
{"title":"Novel 4H-SiC MESFET with amended minimum noise figure for high-frequency applications","authors":"Zohreh Roustaie,&nbsp;Ali A. Orouji","doi":"10.1007/s10825-025-02322-5","DOIUrl":"10.1007/s10825-025-02322-5","url":null,"abstract":"<div><p>The minimum noise figure is a fundamental parameter for characterizing the noise performance of Metal Semiconductor Field Effect Transistors (MESFETs). We present a new structure of SiC-MESFET with an amended minimum noise figure. The main idea of this work is to change the channel's thickness and modify the channel's charge distribution, which leads to the modification of the curvature of the depletion region. The proposed structure consists of an asymmetrical channel thickness using a step gate. The proposed structure is an amended minimum noise figure MESFET (AMNF-MESFET). The minimum noise figure of the proposed structure is significantly improved compared to a conventional MESFET (C-MESFET). Also, the other important parameters of the AMNF-MESFET device have increased, including breakdown voltage from 160 to 210 V, cut-off frequency (<i>f</i><sub>T</sub>) from 20 to 36 GHz, and maximum oscillation frequency (<i>f</i><sub>max</sub>) from 50.55 to 61.25 GHz approximately 31%, 80%, and 21%, respectively compared to the C-MESFET. The minimum noise figure in the AMNF-MESFET is reduced from 35 to 15.5 dB at 100 GHz compared to the C-MESFET and that's a significant improvement. Therefore, the AMNF-MESFET is an excellent candidate for high voltage, high current, high-frequency, and low noise applications. </p></div>","PeriodicalId":620,"journal":{"name":"Journal of Computational Electronics","volume":"24 3","pages":""},"PeriodicalIF":2.2,"publicationDate":"2025-04-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143875453","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}
引用次数: 0
A transient thermal analysis applied on hybrid aluminum and carbon nanotubes interconnects using a new finite difference algorithm 基于有限差分算法的铝纳米管与碳纳米管杂化互连的瞬态热分析
IF 2.2 4区 工程技术
Journal of Computational Electronics Pub Date : 2025-04-23 DOI: 10.1007/s10825-025-02314-5
Nadir Youssef, Belahrach Hassan, Ghammaz Abdelilah, Naamane Aze-eddine, Radouani Mohammed
{"title":"A transient thermal analysis applied on hybrid aluminum and carbon nanotubes interconnects using a new finite difference algorithm","authors":"Nadir Youssef,&nbsp;Belahrach Hassan,&nbsp;Ghammaz Abdelilah,&nbsp;Naamane Aze-eddine,&nbsp;Radouani Mohammed","doi":"10.1007/s10825-025-02314-5","DOIUrl":"10.1007/s10825-025-02314-5","url":null,"abstract":"<div><p>It was seen from the literature that carbon nanotubes present excellent thermal and electrical properties. However, few researchers have treated the metal–carbon nanotubes composite thermal behavior. Thus, this article studies the transient thermal analysis of hybrid copper, carbon nanotubes (Cu-CNTs), and aluminum–carbon nanotubes composite (Al-CNTs). In addition, this study introduces a new finite difference-based method for thermal transient analysis. The accuracy of the proposed method has been checked with PSPICE and COMSOL results and has given a good agreement. The performance of the suggested algorithm was then compared with the Euler method and has demonstrated its superiority in terms of accuracy and time length.</p></div>","PeriodicalId":620,"journal":{"name":"Journal of Computational Electronics","volume":"24 3","pages":""},"PeriodicalIF":2.2,"publicationDate":"2025-04-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143865541","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}
引用次数: 0
Tuning the physical properties of monolayer germanium carbide through strain engineering 利用应变工程技术调整单层碳化锗的物理性质
IF 2.2 4区 工程技术
Journal of Computational Electronics Pub Date : 2025-04-21 DOI: 10.1007/s10825-025-02317-2
Md. Shizer Rahman, Md. Rasidul Islam, Ajay Krishno Sarkar, I. K. Gusral Ghosh Apurba
{"title":"Tuning the physical properties of monolayer germanium carbide through strain engineering","authors":"Md. Shizer Rahman,&nbsp;Md. Rasidul Islam,&nbsp;Ajay Krishno Sarkar,&nbsp;I. K. Gusral Ghosh Apurba","doi":"10.1007/s10825-025-02317-2","DOIUrl":"10.1007/s10825-025-02317-2","url":null,"abstract":"<div><p>Due to its massive direct bandgap and large exciton binding energy, two-dimensional germanium carbide (2D-GeC) has already piqued the interest of many researchers. We primarily focus on the biaxial strain effect on its electronic, vibrational, optical, and structural properties using density functional theory calculations. At its direct <i>K</i>-point, the electronic bandgap of monolayer GeC is approximately 2.04 eV, and this bandgap is brought down to about 1.96 eV when the spin–orbit coupling (SOC) effect is incorporated. The bandgap demonstrates a decline and rise in elevation as compressive and tensile strains are applied within the range of − 6 to + 6%. Our results suggest that monolayer GeC becomes unstable when subjected to compressive strains beyond − 2%, but it remains stable up to + 6% tensile strain. The dynamic stability of the 2D-GeC structure is evident as it can tolerate a notable degree of biaxial strain. Furthermore, the strain-induced variations in the optical properties of monolayer GeC, including the real and imaginary dielectric spectra and electron energy loss function, reveal its excellent light absorption capacity across both the infrared and visible spectrums. Bandgap modulation depends on such SOC impacts may potentially contribute to the next generation of optoelectronic and spintronic devices using 2D-GeC.</p></div>","PeriodicalId":620,"journal":{"name":"Journal of Computational Electronics","volume":"24 3","pages":""},"PeriodicalIF":2.2,"publicationDate":"2025-04-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143856667","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}
引用次数: 0
Realization of fractal resonator cells developed on substrate-integrated waveguide for S-band filter applications 实现在基底集成波导上开发的分形谐振器单元,用于 S 波段滤波器应用
IF 2.2 4区 工程技术
Journal of Computational Electronics Pub Date : 2025-04-18 DOI: 10.1007/s10825-025-02310-9
R. Surender, S. Oudaya coumar, M. Raja
{"title":"Realization of fractal resonator cells developed on substrate-integrated waveguide for S-band filter applications","authors":"R. Surender,&nbsp;S. Oudaya coumar,&nbsp;M. Raja","doi":"10.1007/s10825-025-02310-9","DOIUrl":"10.1007/s10825-025-02310-9","url":null,"abstract":"<div><p>A compact bandpass filter based on a substrate-integrated waveguide with multiple fractal open complementary split-ring resonators is proposed herein. The proposed fractal configuration is achieved through the introduction of defected fractal cells on the conducting surface. The working principle of the proposed filter is based on evanescent-mode propagation. The fractal configuration acts as electric dipoles and generates a passband region. The bandwidth of the S-band filter is enhanced through the use of multiple fractal cells, achieving optimized performance. The SIW-based hybrid fractal is analyzed for two configurations, i.e., with and without a gap, with S<sub>21</sub> of −1.8 dB, S<sub>11</sub> of −24.75 dB, and 2–4.4 GHz for the design with the gap, and S<sub>21</sub> of −1.5 dB, S<sub>11</sub> of −31.2 dB, and 2.1–3.6 GHz without gap. The S-band filter is designed, and a prototype is measured; the simulation and measurement results are compared and found to align well.</p></div>","PeriodicalId":620,"journal":{"name":"Journal of Computational Electronics","volume":"24 3","pages":""},"PeriodicalIF":2.2,"publicationDate":"2025-04-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143848986","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}
引用次数: 0
Technical review of four different quantum systems: comparative analysis of quantum correlation, signal-to-noise ratio, and fidelity 四种不同量子系统的技术回顾:量子相关、信噪比和保真度的比较分析
IF 2.2 4区 工程技术
Journal of Computational Electronics Pub Date : 2025-04-16 DOI: 10.1007/s10825-025-02313-6
Ahmad Salmanogli, Vahid Sharif Sirat
{"title":"Technical review of four different quantum systems: comparative analysis of quantum correlation, signal-to-noise ratio, and fidelity","authors":"Ahmad Salmanogli,&nbsp;Vahid Sharif Sirat","doi":"10.1007/s10825-025-02313-6","DOIUrl":"10.1007/s10825-025-02313-6","url":null,"abstract":"<div><p>The current paper investigates the different methods and approaches have been used to create microwave modes of quantum correlation. Specifically, we consider the electro-opto-mechanical, optoelectronics, 4-coupled qubits, and InP HEMT coupled with two external oscillator methods, as well as evaluate their effectiveness for quantum applications. Since these systems are open quantum systems, they interact with their own environment medium and thermal bath. To ensure an accurate comparison, we analyzed all of the systems with the same criteria. Thus, at first all systems are introduced briefly, then the total Hamiltonian is theoretically derived, and finally, the system dynamics are analogously analyzed using the Lindblad master equation. We then calculate the quantum correlation function between cavity modes, signal-to-noise ratio, and fidelity for each system to evaluate their performance. The results show that the strength and nature of the calculated quantities vary among the systems. An interesting result is the emergence of mixing behavior in the quantum correlation function and signal-to-noise ratio for systems that use different cavities. Also, it can be identified a significant similarity between the 4-coupled qubits and InP HEMT coupled with external oscillators methods, where an avoided level crossing occurs in the quantum correlation. Additionally, the study results reveal a high consistency between the signal-to-noise ratio and classical discord.</p></div>","PeriodicalId":620,"journal":{"name":"Journal of Computational Electronics","volume":"24 3","pages":""},"PeriodicalIF":2.2,"publicationDate":"2025-04-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143840456","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}
引用次数: 0
Exploring the optoelectronic properties of monolayer PtS2, ZrS2, and PtS2/ZrS2 van der Waals heterostructures under shear strain 探讨剪切应变下单层PtS2、ZrS2及PtS2/ZrS2范德华异质结构的光电特性
IF 2.2 4区 工程技术
Journal of Computational Electronics Pub Date : 2025-04-15 DOI: 10.1007/s10825-025-02318-1
Hang Yang, Lu Yang, Jinlin Bao, Huaidong Liu, Yanshen Zhao
{"title":"Exploring the optoelectronic properties of monolayer PtS2, ZrS2, and PtS2/ZrS2 van der Waals heterostructures under shear strain","authors":"Hang Yang,&nbsp;Lu Yang,&nbsp;Jinlin Bao,&nbsp;Huaidong Liu,&nbsp;Yanshen Zhao","doi":"10.1007/s10825-025-02318-1","DOIUrl":"10.1007/s10825-025-02318-1","url":null,"abstract":"<div><p>First-principles are employed to investigate the stability of monolayer PtS<sub>2</sub>, ZrS<sub>2</sub>, and the heterostructure of PtS<sub>2</sub>/ZrS<sub>2</sub>, along with their related optoelectronic properties. The binding energies of six stacking configurations of the heterostructures were calculated, and the stacking structure with the lowest binding energy is selected to further verify the stability of the molecular dynamics. The heterostructure under shear strain has effectively regulated the band gap, dielectric function, and light absorption while consistently maintaining a type II band alignment. After applying shear strain, the static dielectric constants of the monolayer PtS<sub>2</sub>, ZrS<sub>2</sub>, and PtS<sub>2</sub>/ZrS<sub>2</sub> heterostructure increased by 27%, 23%, and 20%, respectively. Compared to the two monolayer structures, the shear-modified heterostructure exhibits a smaller band gap and a higher absorption coefficient, thereby broadening the application of the PtS<sub>2</sub>/ZrS<sub>2</sub> heterostructure in electronic and optical engineering.</p></div>","PeriodicalId":620,"journal":{"name":"Journal of Computational Electronics","volume":"24 3","pages":""},"PeriodicalIF":2.2,"publicationDate":"2025-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143835521","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}
引用次数: 0
Dielectric engineered charge plasma assisted JFTFET SARS-CoV-2 sensor for rapid assessment of respiratory disorder: proposal and investigation 用于呼吸系统疾病快速评估的介质工程电荷等离子体辅助 JFTFET SARS-CoV-2 传感器:建议与研究
IF 2.2 4区 工程技术
Journal of Computational Electronics Pub Date : 2025-04-14 DOI: 10.1007/s10825-025-02316-3
Sukanya Ghosh
{"title":"Dielectric engineered charge plasma assisted JFTFET SARS-CoV-2 sensor for rapid assessment of respiratory disorder: proposal and investigation","authors":"Sukanya Ghosh","doi":"10.1007/s10825-025-02316-3","DOIUrl":"10.1007/s10825-025-02316-3","url":null,"abstract":"<div><p>Dielectric engineered (DE) field-effect transistors (FETs) have become quite popular for label-free detection of biomolecules. Nevertheless, the intrinsic short-channel effects restrict their scalability, sensitivity, and energy optimization. Consequently, to achieve the full capability of the DEFET-based biosensors, an effort to quickly identify biomarkers for the SARS-CoV-2 virus is being commenced for the first time. This utilizes a highly expandable, exceptionally sensitive, and energy-saving DE charge plasma assisted junction free tunnel FET (DE-CPA-JFTFET). The proposed architecture enables the incorporation of a nanogap cavity at the source end within the gate oxide via targeted etching, offering stability to the immobilized biomolecules. Affordable diagnostic techniques are essential to curb the transmission of infectious illnesses, including COVID-19. Utilizing the envelope, spike, and DNA proteins of the virus, a comprehensive examination of the sensitivity of the proposed sensor has been conducted by measuring the change in drain current and threshold voltage using calibrated TCAD simulations. Presence of the composite biomolecules in the nanogaps are characterized by the effective dielectric constant (<i>k</i> = 4, 10, 12) of the virus proteins including the DNA charge density variation ranging from <span>(- ,2 times 10^{12})</span> to <span>(+ ,2 times 10^{12} ,{text{C}}/{text{cm}}^{2})</span>. Present findings suggest that the proposed DE-CPA-JFTFET demonstrates an exceptionally high threshold voltage sensitivity (<i>S</i><sub>VTH</sub>) of 31.50, ON-state current sensitivity (<i>S</i><sub>ION</sub>) of <span>(sim ,459.76)</span>, a high <i>I</i><sub>ON</sub>/<i>I</i><sub>OFF</sub> exceeding seven orders of magnitude, sub-threshold swing (SS) of <span>(sim ,10,{text{mV}}/{text{dec}})</span>, making it a potential alternative to traditional FET-based biosensors. Moreover, the proposed DE-CPA-JFTFET sensor has also been analyzed by investigating the transient behavior of the drain current.</p></div>","PeriodicalId":620,"journal":{"name":"Journal of Computational Electronics","volume":"24 3","pages":""},"PeriodicalIF":2.2,"publicationDate":"2025-04-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143826649","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}
引用次数: 0
Role of metal–semiconductor contacts on the performance of (hbox {MoS}_2) field-effect transistor: an atomistic study 金属-半导体接触对(hbox {MoS}_2)场效应晶体管性能的作用:原子研究
IF 2.2 4区 工程技术
Journal of Computational Electronics Pub Date : 2025-04-12 DOI: 10.1007/s10825-025-02309-2
Ankur Garg, Somit Sharma, Avirup Dasgupta
{"title":"Role of metal–semiconductor contacts on the performance of (hbox {MoS}_2) field-effect transistor: an atomistic study","authors":"Ankur Garg,&nbsp;Somit Sharma,&nbsp;Avirup Dasgupta","doi":"10.1007/s10825-025-02309-2","DOIUrl":"10.1007/s10825-025-02309-2","url":null,"abstract":"<div><p>Selecting the perfect contact for the two-dimensional (2D) material-based field-effect transistor (FET) is a big challenge. The Schottky barrier arises at the metal–semiconductor contact interface from Fermi-level pinning (FLP) near the semiconductor conduction or valence band, a bottleneck in designing the FET structure. Therefore, metal–semiconductor contact is of great interest in understanding electronic device performance. This paper performs atomistic device simulations for optimal contact performance using titanium (Ti), molybdenum (Mo), gold (Au), and palladium (Pd) as a metal with monolayer <span>(hbox {MoS}_2)</span> as a channel region. The atomistic simulation includes density functional theory (DFT), maximally localized Wannier function (MLWF), and nonequilibrium Green’s function (NEGF) quantum transport for charge carriers. The FET device with Mo and Pd contact demonstrates <i>n</i>-type device characteristics, while Ti and Au show Schottky contact with <i>p</i>-type device behavior, respectively. In addition, the contact material with low work function demonstrates negative differential resistance (NDR) in the device output characteristics. Here, our study observed that the contact performance and device behavior can be completely predicted with the combination of FLP, orbital overlap, energy band diagram, and transmission spectrum. This study can be used to understand the contact performance for next technology nodes, which is still a critical issue in 2D material-based devices.</p></div>","PeriodicalId":620,"journal":{"name":"Journal of Computational Electronics","volume":"24 3","pages":""},"PeriodicalIF":2.2,"publicationDate":"2025-04-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143824618","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}
引用次数: 0
A novel hybrid design methodology for EBG structures with application to mutual coupling reduction in antenna arrays 一种新的杂化设计方法及其在天线阵相互耦合减少中的应用
IF 2.2 4区 工程技术
Journal of Computational Electronics Pub Date : 2025-04-10 DOI: 10.1007/s10825-025-02312-7
Abdelmalek Louaifi, Zineb Laieb, Youssef Lamhene
{"title":"A novel hybrid design methodology for EBG structures with application to mutual coupling reduction in antenna arrays","authors":"Abdelmalek Louaifi,&nbsp;Zineb Laieb,&nbsp;Youssef Lamhene","doi":"10.1007/s10825-025-02312-7","DOIUrl":"10.1007/s10825-025-02312-7","url":null,"abstract":"<div><p>This paper presents a novel methodology for designing electromagnetic bandgap (EBG) structures, employing a hybrid approach that integrates the direct transmission method with dispersion analysis to address the limitations of conventional single approach design frameworks relying solely on dispersion analysis. By combining these techniques, the method enables a comprehensive evaluation of bandgap characteristics of binary pattern generated through binary particle swarm optimization algorithm, resulting in two uniplanar EBG geometries that achieve significant lower bandgap frequency compared to conventional counterparts. To achieve precise bandgap alignment at the desired frequency, a linear optimization process with pixel segmentation is introduced. Experimental validation through integration into a dual-element microstrip antenna array confirms the designed EBG structure’s ability to reduce mutual coupling, highlighting their effectiveness in suppressing surface waves.</p></div>","PeriodicalId":620,"journal":{"name":"Journal of Computational Electronics","volume":"24 3","pages":""},"PeriodicalIF":2.2,"publicationDate":"2025-04-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143818215","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}
引用次数: 0
Computational insight into the potential of tetraazapentacene as an active material in bulk-heterojunction solar cells 四氮正戊烯在异质结太阳能电池中作为活性材料的潜力的计算分析
IF 2.2 4区 工程技术
Journal of Computational Electronics Pub Date : 2025-04-10 DOI: 10.1007/s10825-025-02315-4
Pankaj Kumar Kushwaha, Vinay Sharma, Sunil Kumar Srivastava
{"title":"Computational insight into the potential of tetraazapentacene as an active material in bulk-heterojunction solar cells","authors":"Pankaj Kumar Kushwaha,&nbsp;Vinay Sharma,&nbsp;Sunil Kumar Srivastava","doi":"10.1007/s10825-025-02315-4","DOIUrl":"10.1007/s10825-025-02315-4","url":null,"abstract":"<div><p>Bulk heterojunction (BHJ) organic solar cells (OSCs) represent a class of thin-film photovoltaic devices that harness the unique properties of organic semiconductors. Despite remarkable progress, BHJ OSCs still face challenges related to stability, scalability, and long-term performance. This paper presents a thorough and comprehensive computational exploration of the potential viability of tetraazapentacene (TAP) as an active material in BHJ solar cells, utilizing a synergistic approach that combines density functional theory (DFT) and TD-DFT calculations. Our study is centered on investigating the impact of molecular modifications by exchanging CH with nitrogen in the pentacene framework on the overall performance as well as electrical and optoelectronic properties. This approach provides meaningful design recommendations for TAP's usage in OSC applications. The series of TAP structures (with and without inversion symmetry) were analyzed to see the effect of nitrogen incorporation on energy levels, bandgap, reorganization energy, electron and hole delocalization, charge transfer, and charge carrier mobility. Our findings, as revealed by the electron density distribution map, electron delocalization analysis e.g., electron localization function, local orbital locator, transition density matrix, and frontier molecular orbital analysis, suggest that the TAP may allow easier electron injection owing to its lower LUMO level and high EA value. TDM analysis reveals that TAPs lacking inversion symmetry exhibit higher electron–hole coherence across the structure, resulting in efficient electron transport. Applying the Scharber model formalism and utilizing TAPs as donors and PCBM as acceptors in BHJ solar cells, the power conversion efficiency was estimated to be approximately ~ 28%.</p><h3>Graphical abstract</h3><p>This study explores the potential of Tetraazapentacene (TAP) as an active material in bulk heterojunction (BHJ) organic solar cells through Density Functional Theory (DFT) and TD-DFT analyses. By substituting CH groups with nitrogen in the pentacene framework, the impact on optoelectronic and electrical properties is examined. TAP structures lacking inversion symmetry demonstrate enhanced electron delocalization, increased electron affinity, and stronger electron–hole coherence, which collectively improve electron transport. Utilizing the Scharber model, with TAP as the donor and PCBM as the acceptor, the estimated power conversion efficiency (PCE) reaches approximately 28%.</p><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":620,"journal":{"name":"Journal of Computational Electronics","volume":"24 3","pages":""},"PeriodicalIF":2.2,"publicationDate":"2025-04-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143809143","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}
引用次数: 0
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