Physica E-low-dimensional Systems & Nanostructures最新文献

{"title":"Theoretical study on adsorption and gas-sensing behavior of 2,3-butanediol on Ni- and Co-doped WSe2 monolayers based on DFT","authors":"Zhengqin Cao ,&nbsp;Xiaoxiao Liao ,&nbsp;Gang Wei ,&nbsp;Xue Gong ,&nbsp;Jia Wang","doi":"10.1016/j.physe.2025.116426","DOIUrl":"10.1016/j.physe.2025.116426","url":null,"abstract":"<div><div>Endogenous volatile organic compounds (VOCs) can reflect human health status and be applied in clinical diagnosis and health monitoring. 2,3-butanediol (2,3-C₄H₁₀O₂) is a characteristic VOC gas for gastric diseases. To explore potential gas-sensitive materials capable of detecting this characteristic VOC gas associated with gastric diseases, this study investigates the gas-sensing properties of nickel (Ni)-doped and cobalt (Co)-doped tungsten diselenide monolayers (TM-WSe₂) towards 2,3-C₄H₁₀O₂ based on density functional theory. Through the analysis of adsorption energy, adsorption distance, charge transfer, density of states, and highest occupied molecular orbital/lowest unoccupied molecular orbital (HOMO/LUMO), the results indicate that Ni-doped and Co-doped tungsten diselenide monolayers may exhibit favorable gas-sensing characteristics towards 2,3-butanediol (2,3-C₄H₁₀O₂), and these nanomaterials are expected to be applied in gastric diseases monitoring and clinical diagnosis.</div></div>","PeriodicalId":20181,"journal":{"name":"Physica E-low-dimensional Systems & Nanostructures","volume":"177 ","pages":"Article 116426"},"PeriodicalIF":2.9,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145682471","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":"First-principles study of the electronic and optical properties of square-ring graphyne nanoribbons","authors":"Mohammad Hossein Gholamyan ,&nbsp;Hamed Jafarzadeh ,&nbsp;Seyed Ebrahim Hosseini","doi":"10.1016/j.physe.2025.116440","DOIUrl":"10.1016/j.physe.2025.116440","url":null,"abstract":"<div><div>In this manuscript, we investigate the electronic and optical properties of four graphyne nanoribbons containing square rings and compare them with those of graphene. Some bonds in the graphyne structures exhibit acetylene characteristics, and the nanoribbons appear in two edge configurations: armchair and zigzag. The calculations were performed using Density Functional Theory (DFT). Unlike graphene, certain graphyne configurations show a significant energy gap in the zigzag form, with some structures exhibiting a gap even larger than that of graphene. The range of realistic and homogeneous dielectric responses is also broader in some graphyne nanoribbons, leading to improved optical performance. The diverse properties observed in these systems suggest that graphyne nanoribbons may serve as promising candidates for future electronic and optical applications, such as transistors and sensors.</div></div>","PeriodicalId":20181,"journal":{"name":"Physica E-low-dimensional Systems & Nanostructures","volume":"177 ","pages":"Article 116440"},"PeriodicalIF":2.9,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145737373","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":"A simple ultra-wideband metamaterial solar absorber with near-perfect thermal radiation","authors":"Yanyan Liu,&nbsp;Yan Chen","doi":"10.1016/j.physe.2025.116427","DOIUrl":"10.1016/j.physe.2025.116427","url":null,"abstract":"<div><div>Metamaterials possess the powerful capability to manipulate electromagnetic waves and have found extensive applications in some areas such as negative refractive index, optical cloaking, and high absorption. In particular, research on the perfect solar absorbers has attracted significant attention. Here, a simple metamaterial solar absorber is designed, which consists of a Ti substrate, a Si₃N₄ dielectric layer, a periodically patterned layer made up of Ti-TiN-Si₃N_4. The research results indicate that the average absorption of the designed absorber reaches 98.9 % within the wavelength span of 280–3800 nm, and the overall absorption remains above 94 %. Ultra-wideband perfect absorption of the proposed absorber is achieved through the coupled effect of localized surface plasmon resonance (LSPR), propagating surface plasmon resonance (PSPR), magnetic resonance (MR) and cavity resonance (CR). Moreover, both polarization and large-angle incidence have a significant advantage of insensitivity on the absorber. In solar thermal systems, it achieves a total solar absorptivity of 98.8 %, with only a 1.2 % loss. Moreover, the thermal radiation efficiency reaches 99.0 % when the temperature reaches as high as 1500 K, the efficiency of photothermal conversion is 93.2 % when the temperature reaches up to 1000 K. Based on the above-mentioned results, the absorber holds excellent application prospects in related fields of solar energy. And its outstanding absorption performance can be fully utilized for driving innovation and development, thereby meeting the continuous growth of clean and renewable energy.</div></div>","PeriodicalId":20181,"journal":{"name":"Physica E-low-dimensional Systems & Nanostructures","volume":"177 ","pages":"Article 116427"},"PeriodicalIF":2.9,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145617267","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":"Stacking-dependent photoconductivity in bilayer silicene: external-field modulation via spin-orbit coupling","authors":"Jiansheng Hu ,&nbsp;Yingliang Chen ,&nbsp;Zhaoming Fu ,&nbsp;Peizhi Yang ,&nbsp;Xiaobo Feng","doi":"10.1016/j.physe.2025.116441","DOIUrl":"10.1016/j.physe.2025.116441","url":null,"abstract":"<div><div>We present a comprehensive theoretical study on the stacking-dependent photoconductivity of bilayer silicene under external electric and exchange fields, with a focus on the critical role of spin-orbit coupling (SOC). Using the Kane-Mele tight-binding model combined with Kubo formalism, we systematically investigate the interband and intraband optical conductivity across infrared to visible spectral ranges for both AA- and AB-stacked configurations. The calculations reveal that the SOC induces distinct bandgap hierarchies (16 meV for AA stacking <em>vs</em> 7.8 meV for AB stacking) and triggers a redshift in infrared photoconductivity, with AB stacking exhibiting stronger SOC sensitivity. AA stacking maintains stable visible-range peaks while AB stacking shows dual peak modulation and far-infrared enhancement above <em>V</em> = 0.15 eV. Exchange fields generate spin-split van Hove singularities, with AB stacking exhibiting accelerated conductivity growth above <em>M</em> = 0.05 eV. The sign reversal of imaginary conductivity at ℏ<em>ω</em> = 2 eV enables plasmonic mode selection. These findings establish a unified framework for field-controlled optoelectronic response in bilayer silicene, providing design principles for tunable photodetectors and quantum spin devices.</div></div>","PeriodicalId":20181,"journal":{"name":"Physica E-low-dimensional Systems & Nanostructures","volume":"177 ","pages":"Article 116441"},"PeriodicalIF":2.9,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145737369","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":"Interfacial properties of ZrSX/Graphene(X=O,Se) heterostructures with the modulation of electric field and defect engineering","authors":"Peisong Lu,&nbsp;Wenjie Chen,&nbsp;Jingjun Chen,&nbsp;Xu Li,&nbsp;Songyang Li,&nbsp;Baoan Bian","doi":"10.1016/j.physe.2025.116436","DOIUrl":"10.1016/j.physe.2025.116436","url":null,"abstract":"<div><div>The interfacial properties of ZrOS/Graphene and ZrSSe/Graphene heterostructures are investigated by first-principles. It is found that SeZrS/Graphene, SZrSe/Graphene, and OZrS/Graphene form n-type Schottky contacts, while SZrO/Graphene forms a p-type Schottky contact.Applying an external electric field to the heterostructures causes the Ohmic contact. We further investigate the effects of S vacancy defects and Se substitutional doping on the heterostructures. The introduction of an S vacancy converts the SZrO/Graphene from a p-type Schottky contact into an n-type quasi-ohmic contact. Furthermore, these vacancies enhance the intrinsic dipole moment in both ZrOS and ZrSSe, thereby promoting (or inhibiting) charge transfer at the heterointerface. In contrast, Se substitution introduces new energy bands within the electronic structure. These findings provide a theoretical basis for the wide range of applications of 2D heterostructures in nanoelectronic devices.</div></div>","PeriodicalId":20181,"journal":{"name":"Physica E-low-dimensional Systems & Nanostructures","volume":"177 ","pages":"Article 116436"},"PeriodicalIF":2.9,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145682474","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":"Strain-tunable electronic and optoelectronic properties of 2D MoS2 and its derivatives: A DFT study","authors":"Yikang Liu ,&nbsp;Songbo Xiong ,&nbsp;Zejiang Peng ,&nbsp;Qiuming Liu ,&nbsp;Mengqiu Long ,&nbsp;Tong Chen","doi":"10.1016/j.physe.2025.116439","DOIUrl":"10.1016/j.physe.2025.116439","url":null,"abstract":"<div><div>Two-dimensional transition metal-sulfur compound-derived materials have emerged as a significant research focus in the fields of condensed matter physics and optoelectronics, owing to their outstanding electronic, optical, thermal, and mechanical properties. In this study, we systematically investigate the electronic structures, density of states, optical properties, and optoelectronic performances of five 2D transition metal-sulfur compounds and their hydrogenation-derived monolayers, including MoS₂, MoSe₂, MoSSe, MoSH, and MoSeH, based on first-principles calculations. The results reveal that, under strain-free conditions, monolayer MoS₂ and MoSe₂ exhibit direct bandgap semiconductor characteristics with bandgap values of 1.75 eV and 1.53 eV, respectively. In contrast, the Janus MoSSe monolayer breaks the out-of-plane symmetry, resulting in the formation of an indirect bandgap of 1.21 eV, and its electronic properties undergo a semiconductor-to-metal transition under a compressive strain of 6 %. The hydrogenated derivatives MoSH and MoSeH display metallic behavior. The intrinsic MoS₂, MoSe₂, and MoSSe monolayers demonstrate excellent optical absorption characteristics under strain engineering. Based on these materials, p–i–n junction devices were further constructed, showing that MoS₂ and MoSe₂ possess strong absorption coefficients in the visible-light region, with peak values of 1.40 × 10⁷ cm⁻¹ and 1.14 × 10⁷ cm⁻¹, respectively. In comparison, MoSSe exhibits a pronounced absorption peak in the infrared region, reaching 1.59 × 10⁷ cm⁻¹, along with a remarkably high photoconductivity, making it a promising candidate for high-performance infrared photodetectors. Overall, this study provides a potential pathway toward the development of advanced optoelectronic devices based on these two-dimensional materials.</div></div>","PeriodicalId":20181,"journal":{"name":"Physica E-low-dimensional Systems & Nanostructures","volume":"177 ","pages":"Article 116439"},"PeriodicalIF":2.9,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145682473","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":"First-principles investigation of vacancy and doping effects on the magnetic and electronic properties of monolayer β-MoSi2N4","authors":"Yi Peng ,&nbsp;Fangyuan Li ,&nbsp;Qianqian Zhu ,&nbsp;Juexian Cao","doi":"10.1016/j.physe.2025.116447","DOIUrl":"10.1016/j.physe.2025.116447","url":null,"abstract":"<div><div>This study comprehensively examines how point defects (vacancies and substitutional doping) affect the magnetic, and electronic characteristics of β-MoSi₂N₄ monolayers using first-principles calculations. The analysis reveals that β-MoSi₂N₄ monolayers with vacancy defects V_Mo or V_N3Si display non-magnetic behavior, while V_N1, V_N2, V_NSi3, and V_Si introduce magnetic properties, with the magnetic moments primarily stemming from nearby atoms. Furthermore, the presence of these vacancies results in various electrical behaviors, categorizing them as semiconductors (V_Mo), metals (V_N3Si), magnetic semiconductors (V_N1), magnetic metals (V_NSi3), and half-metals (V_N2 and V_Si). In terms of substitutional doping, the incorporation of 3d transition metal atoms (TMs) at the silicon (Si) sites of β-MoSi₂N₄ monolayers generally induces magnetic characteristics, with notable exceptions for Sc, Ti, and Zn. The magnetic moments associated with TM impurities from V to Cu are calculated to be 1, 2, 3, 4, 3, 2, and 0.98 μ_B, respectively. Remarkably, the systems doped with V, Mn, and Cu attain 100 % spin polarization and exhibit distinctive half-metallic characteristics. These findings highlight the potential to leverage point defects to modulate the properties of monolayer β-MoSi₂N₄, with implications for developing advanced spintronic devices.</div></div>","PeriodicalId":20181,"journal":{"name":"Physica E-low-dimensional Systems & Nanostructures","volume":"177 ","pages":"Article 116447"},"PeriodicalIF":2.9,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145840162","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":"β-Irida-graphene: A new 2D carbon allotrope for sodium-ion battery anodes","authors":"José A.S. Laranjeira ,&nbsp;Kleuton A.L. Lima ,&nbsp;Nicolas F. Martins ,&nbsp;Luiz A. Ribeiro Junior ,&nbsp;Douglas S. Galvão ,&nbsp;Luis A. Cabral ,&nbsp;Julio R. Sambrano","doi":"10.1016/j.physe.2025.116442","DOIUrl":"10.1016/j.physe.2025.116442","url":null,"abstract":"<div><div>The quest for sustainable and efficient energy storage has driven the exploration of sodium-ion batteries (SIBs) as promising alternatives to lithium-ion systems. However, the larger ionic radius of sodium poses intrinsic challenges such as slow diffusion and structural strain in conventional electrode materials. As a contribution to addressing these limitations, the <span><math><mi>β</mi></math></span>-Irida-graphene (<span><math><mi>β</mi></math></span>-IG) is herein introduced, a novel two-dimensional (2D) carbon allotrope derived from Irida-graphene, featuring a diverse polygonal lattice of 3-, 4-, 6-, 8-, and 9-membered carbon rings. Through density functional theory and <em>ab initio</em> molecular dynamics simulations, <span><math><mi>β</mi></math></span>-IG demonstrated remarkable thermal, dynamical, and mechanical stability, coupled with intrinsic conductive character and efficient sodium-ion mobility (energy barriers <span><math><mrow><mo>&lt;</mo><mn>0</mn><mo>.</mo><mn>30</mn></mrow></math></span> eV). Furthermore, the adsorption of sodium ions was energetically favorable, delivering an impressive predicted specific capacity of 554.5 mAh/g. The reported findings highlight <span><math><mi>β</mi></math></span>-IG as a good potential anode candidate for next-generation SIBs, offering high-rate performance and structural robustness, and expanding the functional design space for advanced carbon-based electrode materials.</div></div>","PeriodicalId":20181,"journal":{"name":"Physica E-low-dimensional Systems & Nanostructures","volume":"177 ","pages":"Article 116442"},"PeriodicalIF":2.9,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145737371","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":"Enhanced dipole moment and absorption spectrum in CdSe nanoboomerang under external electric field","authors":"E.A. Vardanyan ,&nbsp;G.A. Mantashian ,&nbsp;N. Zeiri ,&nbsp;P.A. Mantashyan ,&nbsp;S. Thomas ,&nbsp;D.B. Hayrapetyan","doi":"10.1016/j.physe.2025.116443","DOIUrl":"10.1016/j.physe.2025.116443","url":null,"abstract":"<div><div>Boomerang-shaped semiconductor quantum nanostructures, also referred to as nanoboomerangs, offer unique optical and electronic properties due to their asymmetrical geometry, which enhances the spatial separation of charge carriers. This study investigates the influence of external electric fields on the excitonic states, dipole moments, and absorption spectra of these structures. Using the finite element method, we solve the Schrödinger equation to obtain the energy spectra and wave functions, which are then applied in a variational approach to model excitonic properties. The results reveal that the application of an electric field induces significant redshifts in the absorption spectrum due to the Stark effect, alongside variations in oscillator strengths. Strong overlap between wave functions of the same parity results in enhanced transitions, while mixed-parity transitions are amplified by the field-induced redistribution of charge carrier probability densities. The calculated dipole moments demonstrate field-dependent saturation behavior, reaching values as high as 725 Debye, attributable to the unique geometry of the boomerang-shaped nanostructures.</div></div>","PeriodicalId":20181,"journal":{"name":"Physica E-low-dimensional Systems & Nanostructures","volume":"177 ","pages":"Article 116443"},"PeriodicalIF":2.9,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145787202","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":"Ballistic transport and thermoelectric effect in gated phosphorene superlattices including Fibonacci-type aperiodicity","authors":"E.J. Guzmán ,&nbsp;O. Oubram ,&nbsp;O. Navarro ,&nbsp;I. Rodríguez-Vargas","doi":"10.1016/j.physe.2025.116449","DOIUrl":"10.1016/j.physe.2025.116449","url":null,"abstract":"<div><div>We theoretically study the thermoelectric effect in phosphorene nano-sheet when the ballistic transport is modulated by gated superlattices. The gating profile consists of electrostatic barriers arranged in periodic and aperiodic Fibonacci-type sequences along the armchair direction of phosphorene. We have calculated the transmission probability and conductance by using the transfer matrix method and Landauer-Büttiker formalism, respectively. We find that the transmission miniband structure of periodic superlattices is greatly fragmented and reduced by introduction of Fibonacci-type aperiodicity. Moreover, the conductance of Fibonacci-type supelattices shows a more pronounced oscillatory trend in contrast to periodic superlattices. Such significant changes in the conductance result in enhanced thermoelectric properties at low temperatures. We find peaks of Seebeck coefficient (<span><math><mi>S</mi></math></span>) in orders of <span><math><mrow><mn>0</mn><mo>.</mo><mn>1</mn><mo>−</mo><mn>0</mn><mo>.</mo><mn>35</mn></mrow></math></span> mV/K, with the highest peaks observed in aperiodic superlattices. Also, we obtain high values of figure of merit (<span><math><mrow><mi>Z</mi><mi>T</mi></mrow></math></span>) in the range of <span><math><mrow><mn>0</mn><mo>.</mo><mn>5</mn><mo>−</mo><mn>3</mn></mrow></math></span> and <span><math><mrow><mn>2</mn><mo>−</mo><mn>10</mn></mrow></math></span> for the periodic and aperiodic superlattices, respectively. Furthermore, we find extreme values of <span><math><mi>S</mi></math></span> (<span><math><mrow><mo>&gt;</mo><mn>1</mn></mrow></math></span> mV/K) and <span><math><mrow><mi>Z</mi><mi>T</mi></mrow></math></span> (<span><math><mrow><mo>&gt;</mo><mn>10</mn></mrow></math></span>) at energies very close to the bandgap in both (valence and conduction) bands. By analyzing the ratio of thermal and electronic conductances, we can identify the regions with optimized thermoelectric response. At 300 K, the thermoelectric response is considerably reduced (<span><math><mrow><mi>Z</mi><mi>T</mi><mo>≈</mo><mn>0</mn><mo>.</mo><mn>12</mn></mrow></math></span>) due to the thermal contribution of phonons. Our findings indicate that gated phosphorene superlattices could be the basis for high conversion efficiency thermoelectric devices.</div></div>","PeriodicalId":20181,"journal":{"name":"Physica E-low-dimensional Systems & Nanostructures","volume":"177 ","pages":"Article 116449"},"PeriodicalIF":2.9,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145840163","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}