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Effect of Cu1+/2+ and C co-doping on the magnetic and optical properties of ZnS with point defects (VZn,Hi): A first-principles study
IF 2.7
Micro and Nanostructures Pub Date : 2025-03-27 DOI: 10.1016/j.micrna.2025.208158
Yue Zhang , Taotang Liu , Youjin Zheng , Cong Li , Guodong Hao , Fei Wang
{"title":"Effect of Cu1+/2+ and C co-doping on the magnetic and optical properties of ZnS with point defects (VZn,Hi): A first-principles study","authors":"Yue Zhang ,&nbsp;Taotang Liu ,&nbsp;Youjin Zheng ,&nbsp;Cong Li ,&nbsp;Guodong Hao ,&nbsp;Fei Wang","doi":"10.1016/j.micrna.2025.208158","DOIUrl":"10.1016/j.micrna.2025.208158","url":null,"abstract":"<div><div>In this paper, the generalized gradient approximation method within the density functional theory was employed to conduct an in-depth investigation into the electronic structure, magnetic coupling mechanism, and optical properties of the ZnS system in the presence of coexisting Cu, C, and H dopants as well as Zn vacancies. The research findings reveal that such coexistence can modulate the band gap of the ZnS system over a wide range. Among them, the system with the coexistence of Cu<sup>2+</sup>, C, and Zn vacancies exhibits unique advantages. This type of system possesses a suitable band gap, and its magnetic ground state demonstrates a significant red shift phenomenon and strong absorption characteristics in the visible light region. Moreover, the relative ratio of the effective mass of holes to that of electrons in this system is at a relatively high level,and the separation of electrons and holes is relatively ideal. As the C doping concentration increases, C-<em>sp</em><sup><em>3</em></sup> forms a shallow acceptor level, which can enhance the hole concentration in the valence band and strengthen the p-type conductive property. Furthermore, the system as a whole demonstrates good stability. In terms of the magnetic coupling mechanism, Cu doping with different valence states will induce different magnetic coupling mechanisms in the matrix. The sp<sup><em>3</em></sup> hybridization of C atoms and Zn vacancies will introduce bound magnetic polarons, thereby exerting an impact on the magnetism of the system. When interstitial H atoms exist in the system, H is easily attracted by S<sup>2−</sup>. Under such circumstances, the Cu<sup>2+</sup> doped system has a large net magnetic moment, while the Cu<sup>1+</sup> doped system is non-magnetic.</div></div>","PeriodicalId":100923,"journal":{"name":"Micro and Nanostructures","volume":"204 ","pages":"Article 208158"},"PeriodicalIF":2.7,"publicationDate":"2025-03-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143738464","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Terahertz wide-band band-stop plasmonic filter based on Dirac semimetal and stub resonators
IF 2.7
Micro and Nanostructures Pub Date : 2025-03-25 DOI: 10.1016/j.micrna.2025.208156
Zhuang Li, Yan Pan, Fang Chen, Wenxing Yang
{"title":"Terahertz wide-band band-stop plasmonic filter based on Dirac semimetal and stub resonators","authors":"Zhuang Li,&nbsp;Yan Pan,&nbsp;Fang Chen,&nbsp;Wenxing Yang","doi":"10.1016/j.micrna.2025.208156","DOIUrl":"10.1016/j.micrna.2025.208156","url":null,"abstract":"<div><div>As a special three-dimensional material, bulk Dirac semimetal (BDS) has flexibility and tunability, allowing the bandwidth characteristics of band stop filters to be changed by altering the Fermi level and relaxation time. In this paper, a wideband band-stop filter based on BDS-insulator-BDS waveguide using BDS is proposed for the first time. The wideband plasmonic band-stop filter was numerically and theoretically studied using the FDTD method. In order to improve the performance of the proposed filter by widening the stopband frequency, we increased the number of stub resonators. In addition, by changing the geometric parameters of the stub resonator and the distance between the stubs, the filtering range and center frequency can be modified and shifted to a larger frequency. Its maximum bandwidth increases from 0.3934 THz to 0.5289 THz when more stub resonators are introduced. Therefore, the proposed plasmonic filter dynamically adjusts the filtering frequency and bandwidth by adjusting the Fermi level of BDS, providing a flexible and effective solution.</div></div>","PeriodicalId":100923,"journal":{"name":"Micro and Nanostructures","volume":"204 ","pages":"Article 208156"},"PeriodicalIF":2.7,"publicationDate":"2025-03-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143726044","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Laser irradiated gas sensors: A review
IF 2.7
Micro and Nanostructures Pub Date : 2025-03-25 DOI: 10.1016/j.micrna.2025.208157
M. Hjiri , R. Dhahri , N. Benmansour , G. Neri
{"title":"Laser irradiated gas sensors: A review","authors":"M. Hjiri ,&nbsp;R. Dhahri ,&nbsp;N. Benmansour ,&nbsp;G. Neri","doi":"10.1016/j.micrna.2025.208157","DOIUrl":"10.1016/j.micrna.2025.208157","url":null,"abstract":"<div><div>Further modernization of our life is linked with emission of more toxic gases and vapors. Hence, for high standards of today's life, development of more sensitive and selective gas sensors is vital in various sections. Irradiation with high energy beams such as laser is a promising way to boost sensing performance of resistive gas sensors. Laser irradiation not only is a cheap and available energy, but also highly effective for modification of electronic properties through generation of defects and increasing of surface roughness. Herein, we have thoughtfully discussed the effect of laser irradiation on the sensing performance of gas sensors. All in all, laser irradiation is a highly efficient strategy to boost overall quality of gas sensors. However, optimization of laser irradiation conditions is necessary to achieve the highest sensing performance.</div></div>","PeriodicalId":100923,"journal":{"name":"Micro and Nanostructures","volume":"204 ","pages":"Article 208157"},"PeriodicalIF":2.7,"publicationDate":"2025-03-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143735325","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
A theoretical study to investigate the performance of a MgZnO/ZnO MOSHEMT to detect bio-materials
IF 2.7
Micro and Nanostructures Pub Date : 2025-03-22 DOI: 10.1016/j.micrna.2025.208154
Saheb Chakraborty , Radha Raman Pal , Sutanu Dutta
{"title":"A theoretical study to investigate the performance of a MgZnO/ZnO MOSHEMT to detect bio-materials","authors":"Saheb Chakraborty ,&nbsp;Radha Raman Pal ,&nbsp;Sutanu Dutta","doi":"10.1016/j.micrna.2025.208154","DOIUrl":"10.1016/j.micrna.2025.208154","url":null,"abstract":"<div><div>In this theoretical work, a Metal Oxide Semiconductor High Electron Mobility Transistor (MOSHEMT)-based on MgZnO/ZnO heterostructure has been studied to detect bio-materials. A nanogap cavity below the gate region acts as a sensing surface area to detect biomolecules. The effective capacitance of the device has been modulated by the immobile biomolecules and the electrical performance of the device changes accordingly. The expression of threshold voltage has been derived considering the presence of biomolecule and following that shift in threshold voltage, the nature of the biomolecule present can be predicted. In addition to the threshold voltage, the shift in drain current in the presence of biomolecules can also be a useful biomarker in order to detect the biomaterials.</div></div>","PeriodicalId":100923,"journal":{"name":"Micro and Nanostructures","volume":"204 ","pages":"Article 208154"},"PeriodicalIF":2.7,"publicationDate":"2025-03-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143714920","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Fluorine- and nitrogen-co-doped carbon dots for enhanced photoresponsivity in silicon photodetectors
IF 2.7
Micro and Nanostructures Pub Date : 2025-03-19 DOI: 10.1016/j.micrna.2025.208153
Zhou Huang , Feng Nan , Zhilong Zhang , Weiyu Feng , Lei Zhou
{"title":"Fluorine- and nitrogen-co-doped carbon dots for enhanced photoresponsivity in silicon photodetectors","authors":"Zhou Huang ,&nbsp;Feng Nan ,&nbsp;Zhilong Zhang ,&nbsp;Weiyu Feng ,&nbsp;Lei Zhou","doi":"10.1016/j.micrna.2025.208153","DOIUrl":"10.1016/j.micrna.2025.208153","url":null,"abstract":"<div><div>Silicon (Si) photodetectors are of great importance due to their many scientific and industrial applications, including optical interconnects, spectroscopy, optical communications, and semiconductor device processing. However, the responsivity of Si photodetectors drops sharply at shorter wavelengths due to their high light absorption coefficient and increased reflectivity in this range. In this report, a hybrid Si photodetector architecture is demonstrated by integrating an ultrathin fluorine- and nitrogen-co-doped carbon quantum dots (fnCQDs) layer using a facile fabrication technique. The results show that the hybrid device achieves a broadband photoresponse. The optimized incorporation of fnCQDs enhances the short-wavelength range responsivity between 300 nm and 550 nm, while simultaneously maintaining nearly identical fast rise times at the peak as the conventional bare Si device under 0 V working voltage. Moreover, the photoresponsivity and gain of the engineered optimal device are found to be approximately 0.012 A/W and 328, respectively, at a wavelength of 365 nm. Additionally, the maximum photocurrent-to-dark current ratio (@365 nm) of this hybrid device under a 0.01 V bias reaches approximately 6200, nearly six times greater than that of the standard reference device. The proposed approach and findings demonstrate the significant potential of fnCQDs for applications in hybrid photodetectors and related technologies.</div></div>","PeriodicalId":100923,"journal":{"name":"Micro and Nanostructures","volume":"204 ","pages":"Article 208153"},"PeriodicalIF":2.7,"publicationDate":"2025-03-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143682577","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Analytical characterization of a label free Si/InAs hetero-interfaced cylindrical BioFETD for biosensing applications
IF 2.7
Micro and Nanostructures Pub Date : 2025-03-19 DOI: 10.1016/j.micrna.2025.208152
Amit Das , Sonam Rewari , Binod Kumar Kanaujia , S.S. Deswal , R.S. Gupta
{"title":"Analytical characterization of a label free Si/InAs hetero-interfaced cylindrical BioFETD for biosensing applications","authors":"Amit Das ,&nbsp;Sonam Rewari ,&nbsp;Binod Kumar Kanaujia ,&nbsp;S.S. Deswal ,&nbsp;R.S. Gupta","doi":"10.1016/j.micrna.2025.208152","DOIUrl":"10.1016/j.micrna.2025.208152","url":null,"abstract":"<div><div>This paper investigates the applicability of an Indium Arsenide (InAs) channel-based cylindrical BioFETD for label-free biosensing applications. The adoption of InAs as an alternative channel material in the BioFETD has revealed a 153.38 % and 179.23 % enhancement in sensitivity for Streptavidin and Gelatin detection compared to its conventional counterpart. The investigation into its sensitivity is bolstered by the consideration of multiple metrics, thereby enhancing the reliability of the conclusions drawn. Temperature variations and practical constraints on sensitivity metrics have been taken into account, providing a comprehensive perspective. To establish a benchmark for comparison, the proposed biosensor undergoes evaluation against existing literature, particularly focusing on their sensitivity to confirm their effectiveness. Furthermore, the proposed BioFETD demonstrates notable improvements, with a 139.942 mV (∼122 %) increase in threshold voltage sensitivity over its junctionless variant for Gelatin. Biomolecules localized inside the oxide layer within the embedded cavity affects various electrostatic properties across the device channel, including drain current, surface potential, electric field and threshold voltage. A compact analytical model, based on fundamental physics, has been proposed and shows excellent agreement with the obtained simulated results. The 2D Poisson equation accurately models these properties, with changes in drain current and threshold voltage serving as prime indicators in biomolecule detection. The obtained results make the Si/InAs interfaced BioFETD a perfect candidate for ultra-sensitive detectors.</div></div>","PeriodicalId":100923,"journal":{"name":"Micro and Nanostructures","volume":"204 ","pages":"Article 208152"},"PeriodicalIF":2.7,"publicationDate":"2025-03-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143705349","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Cs2SnSiF6: A novel lead-free double perovskite for high-efficiency optoelectronics
IF 2.7
Micro and Nanostructures Pub Date : 2025-03-18 DOI: 10.1016/j.micrna.2025.208151
Mohamed Eddekkar , Hassan El-Ouaddi , Mohammed Khenfouch , Abdelaziz Labrag , Mustapha Bghour , Merieme Benaadad , Ahmed Tirbiyine
{"title":"Cs2SnSiF6: A novel lead-free double perovskite for high-efficiency optoelectronics","authors":"Mohamed Eddekkar ,&nbsp;Hassan El-Ouaddi ,&nbsp;Mohammed Khenfouch ,&nbsp;Abdelaziz Labrag ,&nbsp;Mustapha Bghour ,&nbsp;Merieme Benaadad ,&nbsp;Ahmed Tirbiyine","doi":"10.1016/j.micrna.2025.208151","DOIUrl":"10.1016/j.micrna.2025.208151","url":null,"abstract":"<div><div>This study employs Density Functional Theory (DFT) calculations to investigate the structural, mechanical, electronic, optical, and dynamic properties of Cs<sub>2</sub>SnSiF<sub>6</sub>, a novel lead-free double perovskite predicted for the first time through computational modeling. Cs<sub>2</sub>SnSiF<sub>6</sub> crystallizes in a cubic structure (Fm-3m) and exhibits a direct bandgap of 1.374 eV (HSE06) at the Gamma point, optimal for single-junction solar cells as dictated by the Shockley-Queisser limit. Spectroscopic limited maximum efficiency (SLME) calculations reveal a theoretical power conversion efficiency of ∼31 % under AM1.5G illumination at 300 K temperature, matching the performance of lead-based analogs like MAPbI<sub>3</sub> and surpassing conventional lead-free perovskites (e.g., Cs<sub>2</sub>AgBiX<sub>6</sub>, SLME &lt;20 %). The material also displays broad visible-light absorption (α &gt; 10<sup>5</sup> cm<sup>−1</sup>) and low reflectivity (&lt;5 % at 200 nm), further underscoring its solar cell potential.</div><div>Mechanically, Cs<sub>2</sub>SnSiF<sub>6</sub> demonstrates exceptional robustness, with a high bulk modulus (66.64 GPa), low anisotropy (0.327), and ductile Pugh ratio (2.95), ensuring durability under operational stresses. Its thermodynamic stability is confirmed by a negative formation energy (−3.048 eV/atom), high Debye temperature (265 K), and melting point (768 K). Phonon dispersion calculations validate dynamic stability, with no imaginary frequencies detected. These findings position Cs<sub>2</sub>SnSiF<sub>6</sub> as a groundbreaking candidate for high-efficiency optoelectronics, including solar cells, LEDs, and photodetectors, while offering a sustainable alternative to toxic lead-based perovskites.</div></div>","PeriodicalId":100923,"journal":{"name":"Micro and Nanostructures","volume":"203 ","pages":"Article 208151"},"PeriodicalIF":2.7,"publicationDate":"2025-03-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143685016","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Design insights into eco-friendly K2TiI6/MASnI3 perovskite-based tandem solar cell
IF 2.7
Micro and Nanostructures Pub Date : 2025-03-18 DOI: 10.1016/j.micrna.2025.208150
Md. Roman Mia , Md. Amanullah , Md. Mahfuzul Haque , Sheikh Hasib Cheragee
{"title":"Design insights into eco-friendly K2TiI6/MASnI3 perovskite-based tandem solar cell","authors":"Md. Roman Mia ,&nbsp;Md. Amanullah ,&nbsp;Md. Mahfuzul Haque ,&nbsp;Sheikh Hasib Cheragee","doi":"10.1016/j.micrna.2025.208150","DOIUrl":"10.1016/j.micrna.2025.208150","url":null,"abstract":"<div><div>Perovskite materials have gained significant attention due to their exceptional optical and electronic properties, which have transformed solar cell technology. In addition, their high light absorption capacity, long carrier mobility, tunable bandgap, and affordable cost of production make perovskites desirable as ideal materials for solar cell technology. In this article, a double-absorber-based solar cell is designed and optimized using SCAPS-1D solar simulation software. The study used K<sub>2</sub>TiI<sub>6</sub> and MASnI<sub>3</sub> organic-inorganic perovskite as the top and bottom adsorber layers, respectively. The primary objective of this research is to evaluate the compatible components for the electron-transporting layers (ETL) and hole-transporting layers (HTL). Also, this research aims to determine optimal values for active layer thickness, temperature, absorbing defect density, and metal work functions to enhance photovoltaic cell performance. Upon optimizing the proposed solar cell architecture by changing various elements in the ETL and HTL, the optimal configuration has achieved the FTO/TiO<sub>2</sub>/K<sub>2</sub>TiI<sub>6</sub>/MASnI<sub>3</sub>/Cu<sub>2</sub>O/W structure, which demonstrates an open circuit voltage of V<sub>oc</sub> = 1.138 V, a fill factor (FF) of 82.38 %, a short-circuit current of J<sub>sc</sub> = 34.834 mA/cm<sup>2</sup>, and a maximum power conversion efficiency (PCE) of 32.67 %. Progress is achieved by utilizing TiO<sub>2</sub> as the ETL and Cu<sub>2</sub>O as the HTL in the configuration when the thickness of the MASnI<sub>3</sub> absorber was set at 1 μm, the K<sub>2</sub>TiI<sub>6</sub> absorber was at 0.15 μm, and back contact metal W (5.22eV). The light and flexible structure of K<sub>2</sub>TiI<sub>6</sub> and MASnI<sub>3</sub> perovskite makes it promising for next-generation photovoltaic technology. This model of current silicon and lead-based photovoltaic technologies can be an alternative, making solar energy use more accessible and efficient.</div></div>","PeriodicalId":100923,"journal":{"name":"Micro and Nanostructures","volume":"204 ","pages":"Article 208150"},"PeriodicalIF":2.7,"publicationDate":"2025-03-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143682580","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Extruded source gate TFET for completely suppressed ambipolar current
IF 2.7
Micro and Nanostructures Pub Date : 2025-03-15 DOI: 10.1016/j.micrna.2025.208142
Rohan Rohidas Naik , Lokesh Kumar Bramhane , T. Veerakumar , Amol D. Rahulkar , Jawar Singh
{"title":"Extruded source gate TFET for completely suppressed ambipolar current","authors":"Rohan Rohidas Naik ,&nbsp;Lokesh Kumar Bramhane ,&nbsp;T. Veerakumar ,&nbsp;Amol D. Rahulkar ,&nbsp;Jawar Singh","doi":"10.1016/j.micrna.2025.208142","DOIUrl":"10.1016/j.micrna.2025.208142","url":null,"abstract":"<div><div>This paper introduces two advanced TFET structures designed to suppress ambipolar current effectively: the extruded source gate doping-less TFET (ESG-DL-TFET) and the extruded source gate metal-layer doping-less TFET (ESG-ML-DL-TFET). By incorporating an extruded gate–source region and an abrupt gate–drain junction, both devices restrict the gate’s influence to the source-channel band-to-band tunneling (BTBT) process, thereby minimizing tunneling at the channel-drain interface. This approach enables high <span><math><mrow><msub><mrow><mi>I</mi></mrow><mrow><mi>O</mi><mi>N</mi></mrow></msub><mo>/</mo><msub><mrow><mi>I</mi></mrow><mrow><mi>O</mi><mi>F</mi><mi>F</mi></mrow></msub></mrow></math></span> ratios and steep subthreshold swing (SS), essential for energy-efficient operation, without sacrificing drive current or overall performance. Notably, the ESG-DL-TFET significantly reduces ambipolar current relative to the conventional DL-TFET, while the ESG-ML-DL-TFET achieves complete suppression compared to the standard ML-DL-TFET. Extensive 2D simulations using Atlas Silvaco were conducted, analyzing device behavior across different extruded gate–source lengths and determining the optimal extruded height for total ambipolar current suppression. Additionally, minor reductions in drain current, <span><math><msub><mrow><mi>I</mi></mrow><mrow><mi>O</mi><mi>N</mi></mrow></msub></math></span>, and SS observed in the proposed structures can be mitigated by tuning the metal layer’s work function and gate electrode work function. The effect of temperature variation on the transfer characteristics of proposed devices was also simulated. These findings underscore the potential of ESG-DL-TFET and ESG-ML-DL-TFET architectures to enhance BTBT efficiency while minimizing ambipolarity, offering promising solutions for low-power electronic applications.</div></div>","PeriodicalId":100923,"journal":{"name":"Micro and Nanostructures","volume":"204 ","pages":"Article 208142"},"PeriodicalIF":2.7,"publicationDate":"2025-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143682579","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Structural evolution, electronic and spectral properties of bimetallic Rb2Mgn clusters based on DFT
IF 2.7
Micro and Nanostructures Pub Date : 2025-03-14 DOI: 10.1016/j.micrna.2025.208149
Jin Chan Wang , Lan Hui Huang , Hai Jun Hou , Miao Cao , Yan Xi , Miao Miao Li , Ya Ru Zhao
{"title":"Structural evolution, electronic and spectral properties of bimetallic Rb2Mgn clusters based on DFT","authors":"Jin Chan Wang ,&nbsp;Lan Hui Huang ,&nbsp;Hai Jun Hou ,&nbsp;Miao Cao ,&nbsp;Yan Xi ,&nbsp;Miao Miao Li ,&nbsp;Ya Ru Zhao","doi":"10.1016/j.micrna.2025.208149","DOIUrl":"10.1016/j.micrna.2025.208149","url":null,"abstract":"<div><div>Bimetallic clusters have garnered heightened attention due to their capacity to adjust their intrinsic properties by modifying size, structure, and doping. In this study, we perform a structural search to identify the global minimum of the Rb<sub>2</sub>Mg<sub><em>n</em></sub> (<em>n</em> = 1–12) clusters using the CALYPSO code for structural predicting, followed by DFT optimization. The geometric, electronic and spectral behaviors that vary with size are discussed in depth. Our findings indicate a transition in structure from planar to 3D frameworks at <em>n</em> = 3, then to hollow cage-like structure at <em>n</em> = 8 for Rb<sub>2</sub>Mg<sub><em>n</em></sub> clusters, which happens slightly later than pure magnesium clusters. The convex site is where the Rb atom likes to localize in their structures. Charge transfer studies reveal the electron-loss behavior of Rb along with the presence of <em>sp</em> hybridization in the clusters. Analysis of stability suggests that the Rb<sub>2</sub>Mg<sub>3</sub> and Rb<sub>2</sub>Mg<sub>9</sub> clusters exhibit greater stability, which is attributed to their closed-shell electronic configurations such as 1S<sup>2</sup>1P<sup>6</sup> and 1S<sup>2</sup>1P<sup>6</sup>1D<sup>10</sup>2S<sup>2</sup>. A study of the bonding characteristic not only reveals the delocalization of the bond, but also indicates the stronger Rb–Mg bond than the Mg–Mg bond in Rb<sub>2</sub>Mg<sub>3</sub> and Rb<sub>2</sub>Mg<sub>9</sub>. The spectral characteristics, as determined from IR and Raman spectroscopy, have also been examined.</div></div>","PeriodicalId":100923,"journal":{"name":"Micro and Nanostructures","volume":"203 ","pages":"Article 208149"},"PeriodicalIF":2.7,"publicationDate":"2025-03-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143654878","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","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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