Journal of Computational Electronics最新文献_第9页

Investigating the potential of germanene in solar cells: a simulation study on a-SiGe/c-Si structure 探究锗烯在太阳能电池中的应用潜力：关于非晶/晶硅结构的模拟研究

IF 2.2 4区工程技术

Journal of Computational Electronics Pub Date : 2024-07-26 DOI: 10.1007/s10825-024-02199-w

Arash Madmeli, Kiarash Madmeli, Jabbar Ganji

{"title":"Investigating the potential of germanene in solar cells: a simulation study on a-SiGe/c-Si structure","authors":"Arash Madmeli, Kiarash Madmeli, Jabbar Ganji","doi":"10.1007/s10825-024-02199-w","DOIUrl":"10.1007/s10825-024-02199-w","url":null,"abstract":"<div>Utilizing the two-dimensional (2D) nano-bands with graphene-like atom arrangement in the structure of the solar cells is of significant importance for the next generation of solar cells. In the present research, germanene (2D structure consisting of germanium atoms) was placed in ITO/germanene (1, 2, 3)/({hbox {MoS}}_{2}) (n)/a-SiGe: H (i)/c-Si (P)/Au heterojunction solar cell structures once as semiconductor layers with Al (germanene1), P (germanene2), and In (germanene3) dopant, separately. Then, the free-standing germanene was used as front contact in a structure consisting of germanene/({hbox {MoS}}_{2}) (n)/a-SiGe: H (i)/c-Si (P)/Au of the heterojunction cell. The impacts of different radiant intensities at 300 K temperature by the AM1.5 spectrum radiation were investigated using the AFORS-HET simulation tool. The highest efficiency was obtained in the presence of the germanene2 layer, which was 18.64%, 17.78%, and 19.56%, respectively, in 1 sun, 0.1 sun, and 100 sun radiant intensities. By applying the free-standing germanene in the structure of the proposed cell, the efficiency in radiant intensities of 1 sun, 0.1 sun, and 50 sun were 26.98%, 25.87%, and 27.99%, respectively. The results suggest that this 2D structure can improve the cell’s output parameters, especially the efficiency, positively affecting the solar cell function due to its monoatomic thickness. Therefore, germanene can be an emerging competitor to other 2D structures used in the structure of solar cells.</div>","PeriodicalId":620,"journal":{"name":"Journal of Computational Electronics","volume":"23 5","pages":"991 - 999"},"PeriodicalIF":2.2,"publicationDate":"2024-07-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141770958","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}

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Effect of interlayer spacing on the electronic and optical properties of SnS2/graphene/SnS2 sandwich heterostructure: a density functional theory study 层间间距对 SnS2/ 石墨烯/SnS2 夹层异质结构的电子和光学特性的影响：密度泛函理论研究

IF 2.2 4区工程技术

Journal of Computational Electronics Pub Date : 2024-07-19 DOI: 10.1007/s10825-024-02202-4

David O. Idisi, Evans M. Benecha, Bonex Mwakikunga, Joseph K. O. Asante

{"title":"Effect of interlayer spacing on the electronic and optical properties of SnS2/graphene/SnS2 sandwich heterostructure: a density functional theory study","authors":"David O. Idisi, Evans M. Benecha, Bonex Mwakikunga, Joseph K. O. Asante","doi":"10.1007/s10825-024-02202-4","DOIUrl":"10.1007/s10825-024-02202-4","url":null,"abstract":"<div>The formation of metal dichalcogenide heterostructures enables tailoring their properties for future optoelectronics and energy storage. The current paper focuses on the study of the effect of interlayer spacing on the electronic and optical properties of SnS2/graphene/SnS2 sandwich heterostructure, using density functional theory electronic structure calculations. We find low cohesive energies/ per atom ((0.0506 to 0.0514) eV) for all the various interlayer spacing configurations (1–5 Å) considered in this study, implying the feasibility of experimental realization. The Mulliken charge transfer analysis suggests negative to positive net charge ((-0.12 to 0.18)) transfer for 1–3 Å threshold interlayer spacing, which implies acceptor and donor charge transfer configurations. The density of states of SnS2/graphene/SnS2 retains unoccupied states for all the interlayer spacing configurations, which can be attributed to localized exciton states and strong electronic coupling between the electrons within the heterostructure layers. We further find a strong optical response and localized electronic transport, which can pave the way for optoelectronic applications of this material heterostructure.</div>","PeriodicalId":620,"journal":{"name":"Journal of Computational Electronics","volume":"23 5","pages":"1029 - 1038"},"PeriodicalIF":2.2,"publicationDate":"2024-07-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s10825-024-02202-4.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141744207","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}

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Feasibility of a 9 THz HgTe/HgCdTe quantum-well vertical-cavity surface-emitting laser 9 THz HgTe/HgCdTe 量子阱垂直腔表面发射激光器的可行性

IF 2.2 4区工程技术

Journal of Computational Electronics Pub Date : 2024-07-13 DOI: 10.1007/s10825-024-02198-x

A. A. Dubinov, V. Ya. Aleshkin

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Enhancing the analysis of external quantum efficiency in OLEDs utilizing thin transport layer materials 利用薄传输层材料加强对有机发光二极管外部量子效率的分析

IF 2.2 4区工程技术

Journal of Computational Electronics Pub Date : 2024-07-11 DOI: 10.1007/s10825-024-02197-y

P. Santhoshini, K. HelenPrabha

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Compact model for MFIS-NCFETs considering deep-level interface trap states 考虑深层界面阱态的 MFIS-NCFET 紧凑型模型

IF 2.2 4区工程技术

Journal of Computational Electronics Pub Date : 2024-07-09 DOI: 10.1007/s10825-024-02194-1

Xin Liu, Shaoman Peng, Heung Nung Lau, Xincheng Huang, Wanling Deng

{"title":"Compact model for MFIS-NCFETs considering deep-level interface trap states","authors":"Xin Liu, Shaoman Peng, Heung Nung Lau, Xincheng Huang, Wanling Deng","doi":"10.1007/s10825-024-02194-1","DOIUrl":"10.1007/s10825-024-02194-1","url":null,"abstract":"<div>A direct current (DC) compact model for negative capacitance field-effect transistors (NCFETs) based on a metal-ferroelectric-insulator-semiconductor (MFIS) structure is proposed, considering the influence of deep-level interface trap states. To overcome the bottleneck problem of accurately and efficiently solving models, an explicit algorithm is developed, which is used to solve the complex Landau–Devonshire (LD) formula for the second-order phase transitions in physical models and the transcendental equation of trap density of states and surface potential. Compared with existing algorithms based on analytical surface potential, the new method does not require the numerical methods involving several iterations to obtain more accurate results, and the model can accurately reflect the opposite control effect of interface traps on surface potential and current under different ferroelectric (FE) thicknesses. The high precision of the model was verified through comprehensive numerical calculations and experimental data, indicating that the model can be effectively applied to circuit simulation design under low-power condition.</div>","PeriodicalId":620,"journal":{"name":"Journal of Computational Electronics","volume":"23 5","pages":"945 - 956"},"PeriodicalIF":2.2,"publicationDate":"2024-07-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141573302","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}

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The structural, electronic, optical, elastic, and vibrational properties of GeS2 using HSE03: a first-principle investigation 利用 HSE03 研究 GeS2 的结构、电子、光学、弹性和振动特性：第一原理研究

IF 2.2 4区工程技术

Journal of Computational Electronics Pub Date : 2024-07-06 DOI: 10.1007/s10825-024-02196-z

Geoffrey Tse

{"title":"The structural, electronic, optical, elastic, and vibrational properties of GeS2 using HSE03: a first-principle investigation","authors":"Geoffrey Tse","doi":"10.1007/s10825-024-02196-z","DOIUrl":"10.1007/s10825-024-02196-z","url":null,"abstract":"<div>Density functional theory (DFT) has sparked intense interest in computational material predictions, especially in electronic band structure, optical dielectric functions, elastic moduli, and phonon calculations using non-local hybrid functionals. Using the first-principle-based calculations, a wide direct Γ-Γ bandgap Eg of 2.68 eV has been reported. Our partial density of states (PDOS) data also demonstrate that the substance exhibits metallic properties, based on the nonzero density of states at Fermi-level EF. Still, what is more, our computational data show the orbital hybridization between Ge 4s2 and S 3p4 electron states on the valence level, and a strong repulsive force occurs on both Ge and S p electron orbitals. The optical absorption coefficient calculated can reach up to 3 × 105 cm−1, indicating good material absorption. Our elastic information provided predicts substance ductility and ionic-covalency of the group IV-VI material. We have also added Vickers hardness and machinability index to our publication, for the sake of completeness. Finally, the slight system instability and weak coupling of the GeS2 material have been observed, according to our phonon dispersion and density of phonon states plot.</div>","PeriodicalId":620,"journal":{"name":"Journal of Computational Electronics","volume":"23 5","pages":"968 - 976"},"PeriodicalIF":2.2,"publicationDate":"2024-07-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141573303","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}

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WCl3 monolayer: a first principles prediction of electronic and magnetic properties under an external electric field WCl3 单层：外加电场下电子和磁性能的第一原理预测

IF 2.2 4区工程技术

Journal of Computational Electronics Pub Date : 2024-07-06 DOI: 10.1007/s10825-024-02195-0

Md. Azaharuddin Ahmed, A. L. Safi

{"title":"WCl3 monolayer: a first principles prediction of electronic and magnetic properties under an external electric field","authors":"Md. Azaharuddin Ahmed, A. L. Safi","doi":"10.1007/s10825-024-02195-0","DOIUrl":"10.1007/s10825-024-02195-0","url":null,"abstract":"<div>This current study focuses on predicting the electronic and magnetic behaviors of WCl3 monolayer when subjected to an external electric field. Unlike CrI3, the WCl3 monolayer displays a preference for an antiferromagnetic (AFM) ground state with an in-plane easy axis. This AFM state remains consistent across the entire spectrum (0–1 V/Å) of the external electric field. The indirect electronic band gap of the WCl3 monolayer is predicted to be about 2.16 eV. Through our analysis, we’ve identified that the dominance of the valence band maximum and the conduction band minimum stems mainly from the ({d}_{{x}^{2}-{y}^{2}}) orbital (52% contribution) and the ({d}_{{z}^{2}}) orbital (97% contribution) respectively, attributed to the W element. The majority of electronic transitions related to the band gap arise due to these specific orbitals. Furthermore, the application of an external electric field can adjust the band gap to zero, prompting a transition from semiconductor to metal at an electric field intensity of E = 0.9 V/Å. Using mean field theory, we estimate the Neel temperature (TN) of the AFM system to be approximately 356 K, a notably high value surpassing room temperature. Moreover, the application of an electric field demonstrates the potential to further elevate the Neel temperature, crucial for the functionality of high-temperature spintronic devices. Our comprehensive examination also delves into the magnetic anisotropy of the WCl3 monolayer. The analysis of magnetic anisotropy energy (MAE) indicates that, contrary to the CrI3 monolayer, the transition metal W significantly contributes to the system’s MAE, which is predicted to be − (3.44text{ meV}/text{W}). The magnetic easy axis aligns along the (x) direction (in-plane).</div>","PeriodicalId":620,"journal":{"name":"Journal of Computational Electronics","volume":"23 5","pages":"957 - 967"},"PeriodicalIF":2.2,"publicationDate":"2024-07-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141573233","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}

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Plasma-assisted carbon nanotube for solar cell application 等离子体辅助碳纳米管在太阳能电池中的应用

IF 2.2 4区工程技术

Journal of Computational Electronics Pub Date : 2024-07-01 DOI: 10.1007/s10825-024-02188-z

Suraj Kumar Singh, Ishu Sharma, Suresh C. Sharma

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Correction: Electrothermal properties of 2D materials in device applications 更正：器件应用中二维材料的电热特性

IF 2.2 4区工程技术

Journal of Computational Electronics Pub Date : 2024-06-27 DOI: 10.1007/s10825-024-02193-2

Samantha Klein, Zlatan Aksamija

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A computational investigation on the adsorption behavior of bromoacetone on B36 borophene nanosheets B36 硼吩納米薄片上溴丙酮吸附行為的計算研究

IF 2.2 4区工程技术

Journal of Computational Electronics Pub Date : 2024-06-26 DOI: 10.1007/s10825-024-02192-3

Meriem Taier, Hamza Allal, Salim Bousba, Fathi Bouhadiouche, Soumeya Maza, Maamar Damous, Ahlem Boussadia

{"title":"A computational investigation on the adsorption behavior of bromoacetone on B36 borophene nanosheets","authors":"Meriem Taier, Hamza Allal, Salim Bousba, Fathi Bouhadiouche, Soumeya Maza, Maamar Damous, Ahlem Boussadia","doi":"10.1007/s10825-024-02192-3","DOIUrl":"10.1007/s10825-024-02192-3","url":null,"abstract":"<div>Density functional theory (DFT) methods are employed to investigate the capability of B36 borophene nanosheets as sensors for detecting the bromoacetone (BCT) molecule. An evaluation of the structural and electronic properties of both BCT and B36 borophene is conducted. Subsequently, through computed metrics such as adsorption energy, charge density difference, and density of states, the interaction between B36 and the BCT molecule is examined via dispersion-corrected density functional theory (DFT). Employing the reduced density gradient approach for the analysis of non-covalent interactions, we further explored the nature of these interactions. The obtained results illustrate that B36 borophene nanosheets serve as effective sensors for the BCT molecule, showcasing their ability to adsorb up to five BCT molecules through an exothermic process. BCT molecules chemiadsorb onto B36 borophene by forming B‒O covalent bonds, engaging the oxygen atom of the carbonyl group in BCT with the edge boron atoms of B36 borophene. Additionally, BCT molecules physio-adsorb on both the concave and convex sides of B36 borophene, facilitated by van der Waals interactions. Ab-initio molecular dynamic simulations confirm the thermal stability of the BCT@B36 concave and convex complexes at both 300 K and 400 K.</div>","PeriodicalId":620,"journal":{"name":"Journal of Computational Electronics","volume":"23 5","pages":"931 - 944"},"PeriodicalIF":2.2,"publicationDate":"2024-06-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141500590","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