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Split-gate dielectrically modulated TFET for ultrasensitive and label-free breast cancer cell detection 用于超灵敏和无标记乳腺癌细胞检测的分栅介质调制TFET
IF 3
Micro and Nanostructures Pub Date : 2025-09-22 DOI: 10.1016/j.micrna.2025.208351
Basudha Dewan , Shalini Chaudhary , Menka Yadav
{"title":"Split-gate dielectrically modulated TFET for ultrasensitive and label-free breast cancer cell detection","authors":"Basudha Dewan ,&nbsp;Shalini Chaudhary ,&nbsp;Menka Yadav","doi":"10.1016/j.micrna.2025.208351","DOIUrl":"10.1016/j.micrna.2025.208351","url":null,"abstract":"<div><div>This paper shows the design and simulation of highly sensitive label-free biosensor using Split Source Dual Gate Dielectric Modulated Tunnel Field-Effect Transistor (SSDG-DMTFET) to detect the early stage of breast cancer. The biosensor is designed with a nanocavity close to the source-channel junction that permits dielectric modulation during immobilizing a variety of breast cell lines, both healthy (MCF-10A) and cancerous (Hs 578T, MDA-MB-231, MCF-7, T-47D). Under simulation with SILVACO ATLAS TCAD, the proposed breast cancer detector demonstrates great improvement in electrical characteristics such as ON current, subthreshold swing, and transconductance of the sensor, owing to effective band-to-band tunneling enabled by high-k dielectric biomolecules. It is verified that the proposed structure works with uniform and non-uniform distributions of the biomolecules and spatial profiles like increasing, decreasing, convex and concave geometries are tested. The robustness of the biosensor is also determined in the presence of a mix cell condition based on the effective medium Bruggeman theory and shows the precision in detecting when low volumes fraction of the cell is present (as low as 10% of the malignant cells). The sensitivity analysis shows impeccable detection abilities with sensitivity improvement of maximum three orders in <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> ratio and 72% in threshold voltage between healthy and cancerous cells. The presented SSDG-DMTFET has the potential to significantly surpass a number of state-of-the-art biosensors in sensitivity, and thus constitutes a viable, compact and CMOS-compatible option for breast cancer detection.</div></div>","PeriodicalId":100923,"journal":{"name":"Micro and Nanostructures","volume":"208 ","pages":"Article 208351"},"PeriodicalIF":3.0,"publicationDate":"2025-09-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145158523","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
TCAD-based optical FoM analysis of doping-less TFET photosensors with geometrically engineered channels for near-infrared (NIR) light detection 基于tcad的具有几何工程通道的近红外(NIR)光探测无掺杂TFET光传感器的光学FoM分析
IF 3
Micro and Nanostructures Pub Date : 2025-09-22 DOI: 10.1016/j.micrna.2025.208355
Siva Rama Krishna Gorla , Chinna Baji Shaik , Chandan Kumar Pandey
{"title":"TCAD-based optical FoM analysis of doping-less TFET photosensors with geometrically engineered channels for near-infrared (NIR) light detection","authors":"Siva Rama Krishna Gorla ,&nbsp;Chinna Baji Shaik ,&nbsp;Chandan Kumar Pandey","doi":"10.1016/j.micrna.2025.208355","DOIUrl":"10.1016/j.micrna.2025.208355","url":null,"abstract":"&lt;div&gt;&lt;div&gt;This work presents a comparative performance analysis of inverted T-shaped channel TFET (IT-DLTFET) and L-shaped channel TFET (L-DLTFET) based photosensors using a doping-less technique, designed for improved optical performance in detecting incident light with closely spaced wavelengths (&lt;span&gt;&lt;math&gt;&lt;mo&gt;∼&lt;/mo&gt;&lt;/math&gt;&lt;/span&gt;100 nm) and low luminous intensity (&lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mo&gt;&lt;&lt;/mo&gt;&lt;mn&gt;0&lt;/mn&gt;&lt;mo&gt;.&lt;/mo&gt;&lt;mn&gt;8&lt;/mn&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; W/cm&lt;sup&gt;2&lt;/sup&gt;) in the near-infrared (NIR) region. Though a photo gate with the same footprint and position is placed near the source–channel (S–C) interface in both devices, differences in their geometrical design result in distinct electrostatics, leading to variations in sensing performance. Key optical figures of merit (FoMs), namely sensitivity (&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;mi&gt;S&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mi&gt;n&lt;/mi&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;), signal-to-noise ratio (SNR), quantum efficiency (&lt;span&gt;&lt;math&gt;&lt;mi&gt;η&lt;/mi&gt;&lt;/math&gt;&lt;/span&gt;), and responsivity (&lt;span&gt;&lt;math&gt;&lt;mi&gt;R&lt;/mi&gt;&lt;/math&gt;&lt;/span&gt;) are obtained from 2D TCAD simulation results, including transfer characteristics and optical generation contours, over the incident wavelength range of 700–1000 nm. The IT-DLTFET demonstrates superior FoM owing to its inverted T-shaped channel enabled by an elevated top gate and extended back gate, which enhances the tunneling region near the S–C interface. A higher illumination current (&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;mi&gt;I&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mtext&gt;Light&lt;/mtext&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;), improved average subthreshold swing (&lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mi&gt;S&lt;/mi&gt;&lt;msub&gt;&lt;mrow&gt;&lt;mi&gt;S&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mtext&gt;Avg&lt;/mtext&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt;), and reduced dark current (&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;mi&gt;I&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mtext&gt;Dark&lt;/mtext&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;) in the IT-DLTFET contribute to a peak &lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;mi&gt;S&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mi&gt;n&lt;/mi&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt; of &lt;span&gt;&lt;math&gt;&lt;mo&gt;∼&lt;/mo&gt;&lt;/math&gt;&lt;/span&gt; 549.75, compared to &lt;span&gt;&lt;math&gt;&lt;mo&gt;∼&lt;/mo&gt;&lt;/math&gt;&lt;/span&gt; 276.1 for the L-DLTFET at &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mi&gt;λ&lt;/mi&gt;&lt;mo&gt;=&lt;/mo&gt;&lt;mn&gt;700&lt;/mn&gt;&lt;mspace&gt;&lt;/mspace&gt;&lt;mi&gt;nm&lt;/mi&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt;. Moreover, the extended back gate near the drain–channel (D–C) interface improves electrostatic control and carrier confinement, enabling more efficient carrier injection and stronger photocurrent, which enhances the SNR to 89.7 compared to 56.7 in the L-DLTFET. Enhanced tunneling near the S–C interface increases the optical generation rate, improving sensitivity under low-intensity light and significantly boosting SNR, optimizing the device’s performance for on-chip applications. The dual-gate configuration of the IT-DLTFET further strengthens gate control over the elevated channel region, thereby enhancing the local electric field at the S–C interface and improving optical voltage (&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;mi&gt;V&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mtext&gt;OP&lt;/mtext&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;) development. Additionally, IT-DLTFET exhibits higher quan","PeriodicalId":100923,"journal":{"name":"Micro and Nanostructures","volume":"208 ","pages":"Article 208355"},"PeriodicalIF":3.0,"publicationDate":"2025-09-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145158524","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, mechanical and biomedical impacts of defects in Cu/Mg Co-doped ZnO nanoparticles Cu/Mg共掺杂ZnO纳米粒子缺陷的结构、力学和生物医学影响
IF 3
Micro and Nanostructures Pub Date : 2025-09-22 DOI: 10.1016/j.micrna.2025.208362
Kenan Senturk
{"title":"Structural, mechanical and biomedical impacts of defects in Cu/Mg Co-doped ZnO nanoparticles","authors":"Kenan Senturk","doi":"10.1016/j.micrna.2025.208362","DOIUrl":"10.1016/j.micrna.2025.208362","url":null,"abstract":"<div><div>Zn<sub>0.99-x</sub>Cu<sub>0.01</sub>Mg<sub>x</sub>O (x = 0–0.05) nanoparticles were synthesized by a sol–gel route and examined to relate doping-induced lattice defects to biocompatibility for prospective biomedical use. X-ray diffraction confirmed single-phase wurtzite with no secondary phases, while Williamson–Hall models provided crystallite size and lattice microstrain/stress, separating strain from size effects. Photoluminescence (UV–visible) showed an Mg-dependent defect redistribution suppression of the green band (V<sub>O</sub>) with concomitant changes in Zn<sub>i</sub>, V<sub>Zn</sub>, and O<sub>i</sub> centers. SEM/EDS verified the expected composition and quasi-spherical agglomerated morphology. Hemolysis assays on human erythrocytes revealed a monotonic decrease in lysis with increasing Mg; samples with x ≥ 0.04 were non-hemolytic at 1.0 mg/mL (ISO &lt;5 %). Overall, Mg-enabled defect passivation particularly V<sub>O</sub> suppression correlates with improved blood compatibility, indicating that Cu/Mg co-doping is a practical lever to tailor ZnO nanoparticles for blood-contacting coatings, sensors, and implant interfaces.</div></div>","PeriodicalId":100923,"journal":{"name":"Micro and Nanostructures","volume":"208 ","pages":"Article 208362"},"PeriodicalIF":3.0,"publicationDate":"2025-09-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145220848","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 promising direct Z-scheme SnC/MoS2 heterojunction with superior optical absorption, high STH efficiency and strong catalytic activity for overall water-splitting 一种有前途的直接Z-scheme SnC/MoS2异质结,具有优异的光吸收,高STH效率和强的催化活性
IF 3
Micro and Nanostructures Pub Date : 2025-09-22 DOI: 10.1016/j.micrna.2025.208361
Yan Zhang, Yu-Fei Luo, Li Duan
{"title":"A promising direct Z-scheme SnC/MoS2 heterojunction with superior optical absorption, high STH efficiency and strong catalytic activity for overall water-splitting","authors":"Yan Zhang,&nbsp;Yu-Fei Luo,&nbsp;Li Duan","doi":"10.1016/j.micrna.2025.208361","DOIUrl":"10.1016/j.micrna.2025.208361","url":null,"abstract":"<div><div>In this paper, we choose the SnC and MoS<sub>2</sub> layers to construct heterojunction and investigate its geometrical stable, electrical property, charge transport, light absorption, solar-to-hydrogen energy conversion efficiency and photocatalytic performance using first-principles calculations. The results show that the SnC/MoS<sub>2</sub> heterojunction is a semiconductor exhibiting a staggered (type-II) arrangement with an indirectly bandgap of 1.125 eV and good thermodynamic and thermal stabilities, which suppresses the photogenerated electron-hole pair recombination and significantly boosting the photocatalysis performance. The SnC/MoS<sub>2</sub> heterojunction has a good band-edge positions to induce water decomposition, leading to the conduction-band reduction reaction on the SnC surface to generate H<sub>2</sub> as well as the valence-band oxidation reaction on the MoS<sub>2</sub> surface to produce O<sub>2</sub>. Furthermore, the SnC/MoS<sub>2</sub> heterojunction has superior light absorbance compared with two single layers, showing the maximum absorbance peaks of 5.29 × 10<sup>5</sup> cm<sup>−</sup><sup>1</sup> in the visual light range, and higher solar-to-hydrogen energy conversion efficiency of 53.19 %. In addition, Gibbs free energy calculations show that the SnC/MoS<sub>2</sub> heterojunction has high catalytic activity for redox reactions. All these show that the SnC/MoS<sub>2</sub> heterojunction is a high efficiency direct Z-scheme heterojunction photocatalyst for over water-splitting.</div></div>","PeriodicalId":100923,"journal":{"name":"Micro and Nanostructures","volume":"208 ","pages":"Article 208361"},"PeriodicalIF":3.0,"publicationDate":"2025-09-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145158538","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
Thermal and optical performance of Ag+TiN–TiN–Al2O3 multilayer coatings for infrared camouflage in aerospace applications 航空航天红外伪装用Ag+ TiN-TiN-Al2O3多层涂层的热光学性能
IF 3
Micro and Nanostructures Pub Date : 2025-09-20 DOI: 10.1016/j.micrna.2025.208359
Rohit Bharti , Mohammad Mursaleen , Abhijit Dey
{"title":"Thermal and optical performance of Ag+TiN–TiN–Al2O3 multilayer coatings for infrared camouflage in aerospace applications","authors":"Rohit Bharti ,&nbsp;Mohammad Mursaleen ,&nbsp;Abhijit Dey","doi":"10.1016/j.micrna.2025.208359","DOIUrl":"10.1016/j.micrna.2025.208359","url":null,"abstract":"<div><div>Ag+TiN–TiN–Al<sub>2</sub>O<sub>3</sub> multilayer coatings were deposited on Si (100) substrates using multi-target magnetron sputtering. The effects of vacuum annealing at 300 °C, 400 °C, and 500 °C were investigated in terms of structural, morphological, and optical properties, including infrared emissivity. XRD analysis showed improved crystallinity up to 400 °C, while partial degradation occurred at 500 °C. FESEM revealed grain coarsening and surface densification with increasing temperature. Optical reflectance increased with annealing, and the bandgap widened to a maximum of 2.30 eV at 400 °C, followed by narrowing at 500 °C due to defect formation. FTIR-based analysis indicated a minimum emissivity of 0.102 in the 3–5 μm range at 400 °C. The results demonstrate that 400 °C is the optimal annealing temperature for achieving low emissivity, high structural order, and stable optical performance, making the coatings suitable for infrared stealth and thermal management in aerospace applications.</div></div>","PeriodicalId":100923,"journal":{"name":"Micro and Nanostructures","volume":"208 ","pages":"Article 208359"},"PeriodicalIF":3.0,"publicationDate":"2025-09-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145120937","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
Identifying optimal metals for plasmon-based sensing: Noble vs. non-noble candidates 确定等离子体传感的最佳金属:贵金属与非贵金属候选物
IF 3
Micro and Nanostructures Pub Date : 2025-09-20 DOI: 10.1016/j.micrna.2025.208360
Mohammed Alsawafta
{"title":"Identifying optimal metals for plasmon-based sensing: Noble vs. non-noble candidates","authors":"Mohammed Alsawafta","doi":"10.1016/j.micrna.2025.208360","DOIUrl":"10.1016/j.micrna.2025.208360","url":null,"abstract":"<div><div>The sensing capability of non-noble (Pd, Pt) and noble (Ag, Au) metals with respect to variations in size and local dielectric environment has been comprehensively investigated using the Finite-Difference Time-Domain (FDTD) method and the Drude–Lorentz model. The simulations confirm the crucial role of both the real and imaginary components of the metallic permittivity in determining the resonance condition and spectral response of nanoparticles to changes in particle dimensions and the host medium. A small variation in the real dispersion near the resonance wavelength, combined with a large norm of the permittivity, identifies Pt nanoparticles as highly reliable candidates for plasmon-based sensing devices. Among all examined metals, Pt also exhibits the lowest Quality Factor (QF), making its plasmon resonance the most sensitive to particle-size variations. In contrast, Au shows the weakest sensitivity to both particle size and the refractive index of the surrounding medium. These findings highlight the importance of incorporating non-noble metals into nanosensing platforms and provide practical guidelines for tuning nanoparticle photo-response through size, composition, and surrounding environment.</div></div>","PeriodicalId":100923,"journal":{"name":"Micro and Nanostructures","volume":"208 ","pages":"Article 208360"},"PeriodicalIF":3.0,"publicationDate":"2025-09-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145158552","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
Influence of exchange-correlation effects on correlated electrical conductivity of triple-monolayer graphene systems 交换相关效应对三层单层石墨烯体系相关电导率的影响
IF 3
Micro and Nanostructures Pub Date : 2025-09-20 DOI: 10.1016/j.micrna.2025.208356
Le Thi Kieu Oanh , Nguyen Nhu Tan Lanh , Dang Khanh Linh
{"title":"Influence of exchange-correlation effects on correlated electrical conductivity of triple-monolayer graphene systems","authors":"Le Thi Kieu Oanh ,&nbsp;Nguyen Nhu Tan Lanh ,&nbsp;Dang Khanh Linh","doi":"10.1016/j.micrna.2025.208356","DOIUrl":"10.1016/j.micrna.2025.208356","url":null,"abstract":"<div><div>The random phase approximation (RPA), a quantum-level scheme that captures screening while neglecting exchange-correlation effects, has been widely employed to study transport properties in graphene, multilayer graphene, and N-layer graphene systems. In this work, we calculate the electrical conductivity <span><math><mrow><mi>σ</mi><mrow><mo>(</mo><mi>n</mi><mo>)</mo></mrow></mrow></math></span> of three-layer graphene systems, namely triple-monolayer graphene (3MLG) system, limited by spatially correlated charged impurity scattering, employing the RPA as well as the Hubbard approximation (HA) and the Singwi-Tosi-Land-Sjölander (STLS) scheme to respectively neglect or incorporate exchange-correlation effects. Specifically, we calculate the carrier-density-dependent conductivities of the first and second layers, <span><math><mrow><msub><mi>σ</mi><mn>1</mn></msub><mrow><mo>(</mo><msub><mi>n</mi><mn>1</mn></msub><mo>)</mo></mrow></mrow></math></span> and <span><math><mrow><msub><mi>σ</mi><mn>2</mn></msub><mrow><mo>(</mo><msub><mi>n</mi><mn>2</mn></msub><mo>)</mo></mrow></mrow></math></span>, as functions of the impurity correlation length <span><math><mrow><msub><mi>r</mi><mn>0</mn></msub></mrow></math></span> and the interlayer separation <span><math><mrow><mi>d</mi></mrow></math></span> in a 3MLG system. The results presented in this work provide deeper insights into how exchange-correlation effects influence correlated electrical conductivity in 3MLG structures.</div></div>","PeriodicalId":100923,"journal":{"name":"Micro and Nanostructures","volume":"208 ","pages":"Article 208356"},"PeriodicalIF":3.0,"publicationDate":"2025-09-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145158553","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
Li-based ternary semiconductors: Probing electronic, mechanical, optical, and transport nature from first principles study 锂基三元半导体:从第一性原理研究探索电子、机械、光学和输运性质
IF 3
Micro and Nanostructures Pub Date : 2025-09-17 DOI: 10.1016/j.micrna.2025.208357
Safia Abdullah R Alharbi , Banat Gul , Muhammad Salman Khan , Siti Maisarah Aziz
{"title":"Li-based ternary semiconductors: Probing electronic, mechanical, optical, and transport nature from first principles study","authors":"Safia Abdullah R Alharbi ,&nbsp;Banat Gul ,&nbsp;Muhammad Salman Khan ,&nbsp;Siti Maisarah Aziz","doi":"10.1016/j.micrna.2025.208357","DOIUrl":"10.1016/j.micrna.2025.208357","url":null,"abstract":"<div><div>This study investigates the optoelectronic, mechanical, and transport properties of LiGaSe<sub>2</sub> and LiGaTe<sub>2</sub> chalcogenides crystallizing in the orthorhombic <em>Pna</em>2<sub>1</sub> phase, employing density functional theory (DFT) with TB-mBJ and WC-GGA functionals. Electronic band structure analysis validates LiGaSe<sub>2</sub> as a direct-band-gap and LiGaTe<sub>2</sub> as an indirect-band-gap semiconductor. Te substitution causes more orbital hybridization and band flattening near the Fermi level. A significant Se/Te-p and Ga-p contributions in the valence band and Ga-s/p activity in the conduction band, while Li is electrostatically passive. LiGaTe<sub>2</sub> has raised visible-region absorption, a greater static dielectric constant, and noticeable plasmonic activity, while LiGaSe<sub>2</sub> provides larger high-energy transitions suitable for UV optics. Mechanical study shows that both compounds are elastically stable and ductile. LiGaTe<sub>2</sub> has greater bulk, shear, and Young's moduli, indicating higher stiffness, anisotropy, and Cauchy pressure. At 700 K, LiGaTe<sub>2</sub> outperforms LiGaSe<sub>2</sub> in Seebeck coefficient and dimensionless figure of merit because of larger energy filtering and lower electronic thermal conductivity, despite lower electrical conductivity. These results indicate that chalcogen substitution influences interatomic interactions, electrical dispersions, and phonon scattering, providing a mechanism for controlling multifunctional features. LiGaTe<sub>2</sub> is a promising semiconductor for thermoelectric and optoelectronic applications, whereas LiGaSe<sub>2</sub> is still useful in UV and electronic transport-sensitive areas.</div></div>","PeriodicalId":100923,"journal":{"name":"Micro and Nanostructures","volume":"208 ","pages":"Article 208357"},"PeriodicalIF":3.0,"publicationDate":"2025-09-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145099791","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
Gas-sensing performance of TM(V, Ti, Ni)@GaN monolayers for transformer oil dissolved gas detection: A DFT study TM(V, Ti, Ni)@GaN膜用于变压器油溶气检测的气敏性能:DFT研究
IF 3
Micro and Nanostructures Pub Date : 2025-09-16 DOI: 10.1016/j.micrna.2025.208352
Tianyan Jiang, Hao Chen, Sheng Xu, Yangxin You, Yang He, Xiaofeng Peng, Qiping Shen
{"title":"Gas-sensing performance of TM(V, Ti, Ni)@GaN monolayers for transformer oil dissolved gas detection: A DFT study","authors":"Tianyan Jiang,&nbsp;Hao Chen,&nbsp;Sheng Xu,&nbsp;Yangxin You,&nbsp;Yang He,&nbsp;Xiaofeng Peng,&nbsp;Qiping Shen","doi":"10.1016/j.micrna.2025.208352","DOIUrl":"10.1016/j.micrna.2025.208352","url":null,"abstract":"<div><div>This study systematically investigates the gas-sensing performance of transition-metal-doped GaN monolayers (TM = V, Ti, Ni) toward five typical dissolved gases in transformer oil (CO, H<sub>2</sub>, CH<sub>4</sub>, C<sub>2</sub>H<sub>2</sub>, C<sub>2</sub>H<sub>4</sub>) using first-principles density functional theory (DFT). Adsorption energy, charge transfer, electronic structure modulation, recovery time, and work function sensitivity were comprehensively analyzed. Results show that TM doping significantly enhances the interaction strength and electronic response of GaN, with Ti@GaN exhibiting the most favorable stability and sensitivity. Specifically, Ti@GaN demonstrates the highest work function sensitivity to H<sub>2</sub> (34.19 %) and C<sub>2</sub>H<sub>2</sub> (21.57 %), strong adsorption energies for CO (−2.27 eV), C<sub>2</sub>H<sub>2</sub> (−2.89 eV), and C<sub>2</sub>H<sub>4</sub> (−2.09 eV), and rapid recovery characteristics (0.576 s for CO at 500 K). Moreover, competitive adsorption analysis reveals robust selectivity, with H<sub>2</sub> and C<sub>2</sub>H<sub>2</sub> effectively blocking interference from CO and CH<sub>4</sub>. These results identify Ti@GaN as the most promising candidate for fabricating high-performance sensors dedicated to transformer fault gas detection.</div></div>","PeriodicalId":100923,"journal":{"name":"Micro and Nanostructures","volume":"208 ","pages":"Article 208352"},"PeriodicalIF":3.0,"publicationDate":"2025-09-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145099790","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
Layer-dependent performance analysis of black phosphorus Double-Gate TFETs for optimized nanoelectronic applications 用于优化纳米电子应用的黑磷双栅tfet的层依赖性能分析
IF 3
Micro and Nanostructures Pub Date : 2025-09-16 DOI: 10.1016/j.micrna.2025.208354
Suman Das , Saumya Das , Subhankar Shome
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