Hongsheng Zhao, Jiachong Cai, Guangqian Zhu, Jinlian Song, Li Li, Yanhui Wang, Qian Yang
{"title":"Width-dependent electronic structure and strain-modulated negative differential resistance in TPDH-graphene nanoribbons: A tight-binding and NEGF study","authors":"Hongsheng Zhao, Jiachong Cai, Guangqian Zhu, Jinlian Song, Li Li, Yanhui Wang, Qian Yang","doi":"10.1016/j.physe.2026.116644","DOIUrl":"10.1016/j.physe.2026.116644","url":null,"abstract":"<div><div>TPDH-graphene (Tetra–Penta–Deca–Hexagonal graphene) is a planar all-sp<sup>2</sup> carbon allotrope whose monolayer is metallic. Building on its published density-functional theory (DFT) characterization, we develop a single-<span><math><msub><mrow><mi>p</mi></mrow><mrow><mi>z</mi></mrow></msub></math></span> tight-binding (TB) model and combine it with non-equilibrium Green’s function (NEGF) transport to examine TPDH-graphene nanoribbons through systematic parameter sweeps. The three hopping parameters are selected by manual qualitative calibration to the DFT Fermi-level features rather than by a numerical band fit. We study whole-cell ribbon cuts with widths <span><math><mrow><mi>N</mi><mo>=</mo><mn>3</mn></mrow></math></span>–20 in both principal directions. PBE calculations for a targeted set of five relaxed ribbons from the same whole-cell families (armchair <span><math><mrow><mi>N</mi><mo>=</mo><mn>3,4,6</mn></mrow></math></span> and zigzag <span><math><mrow><mi>N</mi><mo>=</mo><mn>4,6</mn></mrow></math></span>) give the same broad semiconducting/metallic classification as the fixed-parameter TB model for this set, although their signed band separations differ by as much as 0.213 eV. Using one common parameter set, the model also agrees qualitatively with the reported electronic classifications of NR1, NR2 and NR4, whereas it does not recover the large NR3 gap. This discrepancy indicates limited transferability across edge terminations. Within the defined whole-cell families, the armchair <span><math><mrow><mi>N</mi><mo>=</mo><mn>3</mn></mrow></math></span> ribbon is semiconducting, whereas wider armchair ribbons and all TB-scanned zigzag ribbons have finite band overlap. Prescribed in-plane affine strain is introduced through Harrison scaling. A contact-matched ballistic zigzag reference device, evaluated at the state-counted half-filled Fermi level, exhibits negative differential resistance (NDR) within the analysed bias range <span><math><mrow><mrow><mo>|</mo><mi>V</mi><mo>|</mo></mrow><mo>≤</mo><mn>2</mn></mrow></math></span> V. Small biaxial strain modulates its peak current and NDR onset. The mechanical interpretation is explicitly limited to a constrained planar geometry; published DFT elastic coefficients provide the small-strain reference. The results provide a complementary low-energy description of the specified TPDH nanoribbons and their strain-modulated transport.</div></div>","PeriodicalId":20181,"journal":{"name":"Physica E-low-dimensional Systems & Nanostructures","volume":"184 ","pages":"Article 116644"},"PeriodicalIF":2.5,"publicationDate":"2026-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148935558","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Geometric effects on the bandgap and thermal conductivity of nanoporous monolayer MoS2","authors":"Jing Li, Jiansheng Dong","doi":"10.1016/j.physe.2026.116646","DOIUrl":"10.1016/j.physe.2026.116646","url":null,"abstract":"<div><div>Two-dimensional transition metal dichalcogenides (TMDs) exhibit tunable electronic structures and unique thermal transport properties, making them attractive for nanoelectronic and thermoelectric applications. However, the mechanisms by which nanopore geometry governs electronic structure and thermal transport in nanoporous TMDs remain insufficiently understood. Here, a theoretical framework combining nanothermodynamics and atomic-bond-relaxation theory is developed to investigate the bandgap and thermal conductivity of nanoporous monolayer MoS<sub>2</sub>. Analytical relationships are established between these properties and key geometric parameters, including pore shape, characteristic length and periodic length. The results show that increasing nanopore size or decreasing periodic length enhances lattice relaxation at nanopore edges, leading to bandgap widening. Conversely, thermal conductivity decreases with increasing nanopore size and porosity but increases with periodic length, owing to competing effects of phonon-boundary scattering and phonon group velocity modulation. Among the nanopore geometries considered, hexagonal nanopores exhibit the largest bandgap modulation and the strongest suppression of thermal conductivity. These findings establish explicit structure property relationships between nanopore geometry and transport properties, providing quantitative physical insight into electronic and thermal transport modulation in nanoporous two-dimensional materials.</div></div>","PeriodicalId":20181,"journal":{"name":"Physica E-low-dimensional Systems & Nanostructures","volume":"184 ","pages":"Article 116646"},"PeriodicalIF":2.5,"publicationDate":"2026-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148935557","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Quantum Plasmonic Transistor for non-invasive readout of Rydberg qubits on liquid helium","authors":"Airat Kiiamov, Dmitrii Tayurskii","doi":"10.1016/j.physe.2026.116641","DOIUrl":"10.1016/j.physe.2026.116641","url":null,"abstract":"<div><div>We propose a theoretical framework for a hybrid readout architecture, termed the Quantum Plasmonic Transistor, for surface electrons on liquid helium. By coupling the vertical Rydberg transition of a single electron to collective edge magnetoplasmon modes in a microchannel, we explore a mechanism for minimally invasive qubit-state detection. Our model suggests that the 20 nm displacement associated with the <span><math><mrow><mrow><mo>|</mo><msub><mrow><mi>n</mi></mrow><mrow><mi>z</mi></mrow></msub><mo>=</mo><mn>1</mn><mo>〉</mo></mrow><mo>→</mo><mrow><mo>|</mo><msub><mrow><mi>n</mi></mrow><mrow><mi>z</mi></mrow></msub><mo>=</mo><mn>2</mn><mo>〉</mo></mrow></mrow></math></span> transition acts as a localized electrostatic defect. At <span><math><mrow><mi>T</mi><mo>=</mo><mn>20</mn></mrow></math></span> mK in the non-degenerate regime, integrating this 2D defect yields an effective <span><math><mrow><mo>∼</mo><mn>11</mn><mtext>%</mtext></mrow></math></span> contraction of the macroscopic soft-wall confinement width. First-order perturbation theory in the long-wavelength limit gives an estimated dispersive shift of about 15 MHz in the EMP mode. Because this exceeds the intrinsic EMP linewidth (<span><math><mrow><msub><mrow><mi>γ</mi></mrow><mrow><mi>E</mi><mi>M</mi><mi>P</mi></mrow></msub><mo>≈</mo><mn>1</mn></mrow></math></span> MHz), a single Rydberg qubit could produce a strong state-dependent modulation of the microchannel transmission.</div></div>","PeriodicalId":20181,"journal":{"name":"Physica E-low-dimensional Systems & Nanostructures","volume":"184 ","pages":"Article 116641"},"PeriodicalIF":2.5,"publicationDate":"2026-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148935559","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Tunable unipolar magnetic semiconductors/bipolar magnetic semiconductors transitions in Mo-doped Janus 2H-VSeTe monolayer","authors":"Shulai Lei, Jinbo Sun, Jiayao Wang, Shujuan Li, Xinyue Xiong, Shanshan Liu, Ke Xu","doi":"10.1016/j.physe.2026.116640","DOIUrl":"10.1016/j.physe.2026.116640","url":null,"abstract":"<div><div>Realizing tunable switching between unipolar magnetic semiconductor (UMS) and bipolar magnetic semiconductor (BMS) states in a single material is crucial for advanced multifunctional spintronic devices. In this study, we systematically investigated the strain-tunable transition between UMS and BMS in Mo-doped Janus 2H-VSeTe monolayer by using first-principles calculations. Our results show that Mo doping not only maintains the structural stability but also reconstructs its electronic structure. Upon doping, both the VBM and the CBM are occupied by spin-down electrons, exhibiting the characteristics of an indirect bandgap UMS, which is attributed to the modulation of electron occupancy in <span><math><mi>d</mi></math></span> orbitals by Mo doping and the splitting of Mo <span><math><mi>d</mi></math></span> orbitals in the trigonal prismatic crystal field. Furthermore, by applying biaxial strain, we achieved tunable transition between UMS and BMS. This transition mechanism originates from strain induced changes in interatomic bond lengths, which adjust orbital overlap and crystal field strength, thereby reshaping the electronic state distribution near the Fermi level. Our work proposes a synergistic strategy of transition metal doping and strain engineering to tailor the electronic structure of Janus 2H-VSeTe monolayer, realizing the tunable UMS-BMS transition in a single material and providing a theoretical basis for the design of high-performance multifunctional spintronic devices.</div></div>","PeriodicalId":20181,"journal":{"name":"Physica E-low-dimensional Systems & Nanostructures","volume":"184 ","pages":"Article 116640"},"PeriodicalIF":2.5,"publicationDate":"2026-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148935560","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pin-Hung Chen , Shih-Wei Ko , Po-Han Lee , Shih-Yeh Chen
{"title":"Non-orthogonal effects in the application of a multi-orbital tight-binding model to armchair carbon nanotubes","authors":"Pin-Hung Chen , Shih-Wei Ko , Po-Han Lee , Shih-Yeh Chen","doi":"10.1016/j.physe.2026.116471","DOIUrl":"10.1016/j.physe.2026.116471","url":null,"abstract":"<div><div>We develop a systematically parameterized non-orthogonal, multi-orbital tight-binding (TB) framework to accurately model the electronic structure of small-diameter armchair carbon nanotubes. Our approach explicitly treats the overlap matrix and curvature-induced <span><math><mrow><mi>σ</mi><mo>−</mo><mi>π</mi></mrow></math></span> hybridization within a generalized eigenvalue formulation. The key advancement lies in our benchmark-driven calibration strategy: we optimize the distance-decay parameters (<span><math><mi>β</mi></math></span>, <span><math><msub><mrow><mi>β</mi></mrow><mrow><mtext>overlap</mtext></mrow></msub></math></span>) for the Slater-Koster integrals by calibrating the distance-decay parameters <span><math><mrow><mo>(</mo><mi>β</mi><mo>,</mo><msub><mrow><mi>β</mi></mrow><mrow><mtext>overlap</mtext></mrow></msub><mo>)</mo></mrow></math></span> against a single low-energy benchmark and validating the resulting model across multiple independent electronic properties. This single, transferable parameter set enables the model to reproduce three critical benchmarks: (i) a diameter-dependent Fermi velocity that converges to the established graphene limit, (ii) a one-dimensional van Hove singularity sequence following <span><math><mrow><msub><mrow><mi>E</mi></mrow><mrow><mi>m</mi></mrow></msub><mo>∝</mo><mi>m</mi><mo>/</mo><mi>R</mi></mrow></math></span> with controlled small-radius deviations, and (iii) the magnitude and scaling of the tiny curvature-induced band gap. The quantitative agreement across these distinct diagnostics validates the model’s accuracy and internal consistency, establishing it as a reliable and efficient single-particle baseline for the design and interpretation of curved carbon-nanostructure devices.</div></div>","PeriodicalId":20181,"journal":{"name":"Physica E-low-dimensional Systems & Nanostructures","volume":"178 ","pages":"Article 116471"},"PeriodicalIF":2.9,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146038223","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Xiaolong Hu , Min Ai , Yan Chen , Shanjun Chen , Jie Hou , Yanli Qu
{"title":"A broadband metamaterial perfect absorber with near-perfect thermal radiation and extreme insensitivity to large-angle incidence","authors":"Xiaolong Hu , Min Ai , Yan Chen , Shanjun Chen , Jie Hou , Yanli Qu","doi":"10.1016/j.physe.2026.116474","DOIUrl":"10.1016/j.physe.2026.116474","url":null,"abstract":"<div><div>The applications of broadband perfect absorbers are extensive, encompassing energy harvesting, solar photovoltaics, thermal emitters, and even stealth technology. This versatility arises from their unique ability to exhibit perfect absorption within a specific range of wavelengths. In this study, we propose a broadband metamaterial absorber consisting of a four-layer periodic structure made of Ti and Al<sub>2</sub>O<sub>3</sub>. The FDTD method was utilized to optimize the structural parameters, thereby attaining an impressive average absorption rate of up to 98.9 % within the 280–3000 nm wavelength range. The mutual coupling of three distinct resonance types, magnetic resonance (MR), including cavity resonance (CR) and surface plasmon resonance (SPR), enables the structure to achieve perfect absorption. Furthermore, the absorber exhibits a high degree of tolerance for fabrication errors and is polarization-independent. It achieves an impressive 99.1 % solar energy capture under sunlight irradiation at AM1.5, while its thermal emissivity at 1500 K reaches as high as 99.3 %. The photothermal conversion efficiency of 93.3 % was achieved when the absorber was operated at a temperature of 1000 K. Notably, this absorber maintains a high average absorption rate of 93.6 % in transverse magnetic (TM) mode and 92.4 % in transverse electric (TE) mode at an incident angle of 70°. The designed absorber exhibits a range of exceptional characteristics that make it a promising candidate for various applications.</div></div>","PeriodicalId":20181,"journal":{"name":"Physica E-low-dimensional Systems & Nanostructures","volume":"178 ","pages":"Article 116474"},"PeriodicalIF":2.9,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146078770","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Chen Du, You Xie, Yi-Xuan Wu, Xue Cao, Su-Fang Wang, Li-Yong Chen, Tao Zhang
{"title":"Effect of electric field, strain, and their synergistic interaction on Schottky barrier tuning and electronic structures in 2D TaSe2/SeMoSiP2 heterostructures","authors":"Chen Du, You Xie, Yi-Xuan Wu, Xue Cao, Su-Fang Wang, Li-Yong Chen, Tao Zhang","doi":"10.1016/j.physe.2025.116454","DOIUrl":"10.1016/j.physe.2025.116454","url":null,"abstract":"<div><div>The ubiquitous Schottky barrier (SB) formation at metal-semiconductor interfaces remains a fundamental challenge that degrades device performance, while achieving Ohmic contacts in 2D heterostructures could revolutionize nanoelectronics. Herein, we employ first-principles calculations to systematically investigate the SB modulation mechanisms in 2D TaSe<sub>2</sub>/SeMoSiP<sub>2</sub> heterostructures. Four energetically stable configurations (Ⅰ-Ⅳ) are identified, exhibiting distinct contact characteristics: 1T-phase-based types Ⅰ and Ⅱ form n-type Schottky contacts with barriers of 0.38/0.25 eV, whereas 2H-phase-based types Ⅲ and Ⅳ demonstrate p-type behavior (0.42/0.31 eV barriers). Notably, external stimuli induce remarkable transitions: (1) ±0.6 V/Å electric fields enable reversible n↔p contact-type switching, achieving ideal Ohmic contacts at critical field strengths; (2) ±10 % biaxial strain triggers universal Ohmic transitions via bandgap renormalization, particularly effective in type Ⅱ under compression; and (3) synergistic field-strain modulation amplifies band-edge shifts by 300 % compared to individual stimuli, with compressive strain (−4 %) plus negative field (−0.4 V/Å) inducing VBM-Fermi level crossing, while tensile strain (6 %) with positive field (0.5 V/Å) drives CBM crossing. These findings establish a comprehensive dual-regulation paradigm for tailored SB engineering, providing fundamental insights and practical guidelines for designing high-performance 2D nanoelectronics devices.</div></div>","PeriodicalId":20181,"journal":{"name":"Physica E-low-dimensional Systems & Nanostructures","volume":"178 ","pages":"Article 116454"},"PeriodicalIF":2.9,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145898020","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Platinum doped two-dimensional Janus WSSe monolayer-based biosensors for discrimination of natural DNA bases","authors":"Noora H. Ali, Lafy F. Al-Badry","doi":"10.1016/j.physe.2026.116472","DOIUrl":"10.1016/j.physe.2026.116472","url":null,"abstract":"<div><div>Nucleobases, essential biomolecules underpinning numerous biological processes, its identification is crucial for DNA sequencing, one of the Human Genome Project's primary objectives. Here, we use density functional theory (DFT) calculations to systematically examine the adsorption behavior and sensing characteristics of natural (A, C, G, and T) DNA bases on a Janus WSSe modified with the Pt transition metal. To characterize the structural stability, the adsorption energies and ideal nucleobase distances to the altered nanostructures have been assessed. The adsorption strength between DNA nucleobases and Pt-WSSe followed the trend A (−2.53 eV) ≥ G (−2.52 eV) > C (−2. 457eV) > T (−1.95 eV), with adsorption heights in the range of 2.092–2.066 Å. All adsorption procedures are spontaneous and have a chemisorption-natured due to negative and huge adsorption energies. A smaller band gap on the Pt-modified WSSe surface suggests that these nanostructures' conductivity is comparatively better than that of the pure system. Our results demonstrate that the Pt-WSSe monolayer, which experiences structural aberrations as a result of chemisorption, is a useful sensing platform. It is characterized by optimal sensitivity towards the nucleotides under study. Nucleobase molecule desorption recovery times from a monolayer are very long under normal circumstances, but they can be greatly reduced by annealing at a high temperature while being exposed to UV light. Therefore, a Pt-doped WSSe monolayer is expected to be a natural nucleobase sensor of the work-function type. This study makes a substantial contribution to our knowledge of possible DNA sensing platforms and their electronic properties, which will further the pursuit of customized medicine using improved DNA sequencing technology.</div></div>","PeriodicalId":20181,"journal":{"name":"Physica E-low-dimensional Systems & Nanostructures","volume":"178 ","pages":"Article 116472"},"PeriodicalIF":2.9,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145979584","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Shengyu Qu , Yuxin Fan , Shuai Cui , Sheng Fu , Yang Gao
{"title":"Plasmon-induced transparency multifunctional design based on black phosphorus and graphene metamaterials","authors":"Shengyu Qu , Yuxin Fan , Shuai Cui , Sheng Fu , Yang Gao","doi":"10.1016/j.physe.2025.116455","DOIUrl":"10.1016/j.physe.2025.116455","url":null,"abstract":"<div><div>This paper presents a theoretical design of a high-sensitivity sensor utilizing plasmonic excitation in a metamaterial structure composed of black phosphorus (BP) and graphene. This structure achieves a high refractive index sensitivity of 4.33 THz/RIU while maintaining excellent linearity, with an R<sup>2</sup> value of 0.996. Finite-Difference Time-Domain (FDTD) simulations demonstrate dual-peak high absorption of 99.72 % and 99.35 % under TE polarization, consistent with Lorentz coupling models. Due to the inherent anisotropy of BP, the TM polarization absorption is significantly lower at 2.33 %. This pronounced polarization dependence enables applications in optical switching, achieving a modulation depth (<em>MD</em>) as high as 97.64 % and an insertion loss (<em>IL</em>) of only 0.01 dB. Furthermore, the structure exhibits a group delay of 2.26 ps. Its performance shows minimal variations with incident angle and exhibits robustness against temperature fluctuations. This study provides valuable design insights for developing novel multifunctional optoelectronic devices.</div></div>","PeriodicalId":20181,"journal":{"name":"Physica E-low-dimensional Systems & Nanostructures","volume":"178 ","pages":"Article 116455"},"PeriodicalIF":2.9,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145929068","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}