{"title":"First-principles exploration of hydrogen evolution ability in MoS2/hBNC/MoSSe vdW trilayer heterojunction for water splitting","authors":"Lei Tian , Jiahuan Hu , Chengyu He , Zhenyi Jiang","doi":"10.1016/j.physe.2025.116221","DOIUrl":"10.1016/j.physe.2025.116221","url":null,"abstract":"<div><div>A trilayer MoS<sub>2</sub>/hBNC/MoSSe heterojunction with two configurations is constructed to explore its electronic and photocatalytic properties. The heterostructure has a direct band gap of 1.14 eV and exhibits a type-II band alignment, with the CBM and VBM in the MoS<sub>2</sub> and MoSSe layers, respectively. It shows a higher reduction overpotential (χH<sub>2</sub> = 2.67 eV) and enhanced visible light absorption. Gibbs free energy calculations suggest that HER can occur spontaneously under light. Therefore, MoS<sub>2</sub>/hBNC/MoSSe demonstrates strong photocatalytic performance for water decomposition, with the trilayer heterojunction significantly boosting its efficiency in overall water splitting.</div></div>","PeriodicalId":20181,"journal":{"name":"Physica E-low-dimensional Systems & Nanostructures","volume":"170 ","pages":"Article 116221"},"PeriodicalIF":2.9,"publicationDate":"2025-02-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143508088","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}
Timsy Tinche Lin , Haochen Deng , Junwei Ma , Lizhe Liu
{"title":"Regulation of electronic structures in ReSeS monolayer with anisotropic deformations","authors":"Timsy Tinche Lin , Haochen Deng , Junwei Ma , Lizhe Liu","doi":"10.1016/j.physe.2025.116210","DOIUrl":"10.1016/j.physe.2025.116210","url":null,"abstract":"<div><div>Because of their unique and rich physical properties, transition metal dichalcogenides (TMDs) materials have attracted much interest. Many studies suggest that introducing the degree of freedom of anisotropy—which may be brought about by low structural symmetry—might further optimize their applications in industry and manufacturing. However, most currently reported TMDs do not achieve the theoretical minimum symmetry. Utilizing the first principles calculation, we present ReSeS monolayer with a Janus structure. Results indicate that its electronic dispersion is sensitive to structural distortions, which increases metallicity. Our reduction-Hamiltonian can provide a qualitative description, but further analyses reveal that bonding/antibonding properties near the Fermi surface are the more fundamental cause of the variations. Furthermore, geometric deformations can regulate the effective mass of electrons as well as the spectroscopic response, resulting in anisotropic behaviours. Our ideas serve as a foundation for developing new regulable optoelectronic devices.</div></div>","PeriodicalId":20181,"journal":{"name":"Physica E-low-dimensional Systems & Nanostructures","volume":"170 ","pages":"Article 116210"},"PeriodicalIF":2.9,"publicationDate":"2025-02-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143474371","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":"Friedel oscillations in two-dimensional materials with inverted bands and Mexican-hat dispersion","authors":"Vladimir A. Sablikov","doi":"10.1016/j.physe.2025.116213","DOIUrl":"10.1016/j.physe.2025.116213","url":null,"abstract":"<div><div>We study Friedel oscillations (FOs) in two-dimensional topological materials with Mexican hat band dispersion, which attract great interest due to the bunch of its inherent non-trivial features, including the Van Hove singularity, doubly connected Fermi surface, non-trivial quantum-geometric properties, and the presence of states with negative effective mass. These factors are found to lead to a three-mode structure of the FOs. One of the modes, arising from electron transitions between the Fermi contours, has an unexpectedly large amplitude. The evolution of the amplitudes of all modes with Fermi energy is largely determined by the interplay of three main factors: intra-contour and inter-contour electron transitions, the quantum metric of the basis states, and the electron–electron interaction. We traced the role of each factor in the formation of the FO pattern and identified the corresponding features of the FO evolution.</div></div>","PeriodicalId":20181,"journal":{"name":"Physica E-low-dimensional Systems & Nanostructures","volume":"170 ","pages":"Article 116213"},"PeriodicalIF":2.9,"publicationDate":"2025-02-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143474393","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}
Jacob Wekalao , Ahmed Mehaney , Nassir Saad Alarifi , Mostafa R. Abukhadra , Hussein A. Elsayed
{"title":"High-sensitivity graphene-gold metasurface optical biosensor for early melanoma detection optimized with machine learning using a one-dimensional convolutional neural network and binary encoding","authors":"Jacob Wekalao , Ahmed Mehaney , Nassir Saad Alarifi , Mostafa R. Abukhadra , Hussein A. Elsayed","doi":"10.1016/j.physe.2025.116214","DOIUrl":"10.1016/j.physe.2025.116214","url":null,"abstract":"<div><div>This research presents an advanced terahertz metasurface sensor incorporating graphene and gold elements in a W-shaped resonator configuration for non-invasive melanoma detection. The sensor design, optimized through COMSOL Multiphysics simulations, operates by detecting minute variations in the refractive index of skin tissue that occur during early melanoma development. The optimized sensor achieves a sensitivity of 450 GHzRIU<sup>−1</sup> with a narrow spectral linewidth of 35 GHz in the terahertz regime. A one-dimensional convolutional neural network (1D-CNN) algorithm enhances the sensor's predictive capabilities, achieving R<sup>2</sup> values exceeding 0.95 across various operational parameters. The sensor demonstrates dual functionality through binary information encoding capability via chemical potential modulation. The proposed design shows significant advantages over conventional diagnostic methods, offering rapid, non-invasive detection with high accuracy. Moreover, our numerical findings reveals that the designed sensor provides some robustness performance against various geometric parameters and incident angles, which in turns make it promising for practical melanoma diagnosis applications.</div></div>","PeriodicalId":20181,"journal":{"name":"Physica E-low-dimensional Systems & Nanostructures","volume":"170 ","pages":"Article 116214"},"PeriodicalIF":2.9,"publicationDate":"2025-02-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143465352","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":"Comparative study on the electronic and magnetic properties of two-dimensional Janus materials: h-SVSiN2 and t-SVSiN2","authors":"Ruixue Li , Sicong Zhu , Jun Ding","doi":"10.1016/j.physe.2025.116212","DOIUrl":"10.1016/j.physe.2025.116212","url":null,"abstract":"<div><div>Search for two-dimensional magnetic semiconductors and half-metals are particularly significant for spintronic applications. By substituting N-Si-N atom group with S atoms on one side of SVSiN<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> monolayer, two Janus monolayers: <span><math><mi>h</mi></math></span>-SVSiN<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> and <span><math><mi>t</mi></math></span>-SVSiN<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> were proposed. Through density functional theory, their electronic and magnetic properties have been studied systematically. Our results show that Janus <span><math><mi>h</mi></math></span>-SVSiN<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> monolayer is an indirect semiconductor with intrinsic ferromagnetic order, while Janus <span><math><mi>t</mi></math></span>-SVSiN<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> monolayer exhibits half-metallic feature. They both possess easy-plane magnetic anisotropy, with Curie temperature of 290 and 136 K for <span><math><mi>h</mi></math></span>-SVSiN<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> and <span><math><mi>t</mi></math></span>-SVSiN<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> monolayers, respectively. The electronic structures can be regulated by biaxial strain, such as semiconductor to half-metal transition. A spintronic device based on <span><math><mi>t</mi></math></span>-SVSiN<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> monolayer has been designed, showing high magnetoresistance ratio and excellent spin filtering effect. These findings imply that Janus SVSiN<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> monolayers are promising for 2D magnetism and spintronics.</div></div>","PeriodicalId":20181,"journal":{"name":"Physica E-low-dimensional Systems & Nanostructures","volume":"169 ","pages":"Article 116212"},"PeriodicalIF":2.9,"publicationDate":"2025-02-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143427826","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}
Manuel Calixto , Alberto Mayorgas , Octavio Castaños
{"title":"Capturing magic angles in twisted bilayer graphene from information theory markers","authors":"Manuel Calixto , Alberto Mayorgas , Octavio Castaños","doi":"10.1016/j.physe.2025.116199","DOIUrl":"10.1016/j.physe.2025.116199","url":null,"abstract":"<div><div>Zero energy eigenstates <span><math><mrow><msub><mrow><mi>ψ</mi></mrow><mrow><mn>0</mn></mrow></msub><mrow><mo>(</mo><mi>θ</mi><mo>)</mo></mrow></mrow></math></span> of the twisted bilayer graphene Hamiltonian at the Dirac point show a high sensitivity to the twist angle <span><math><mi>θ</mi></math></span> near the magic angles where the effective Fermi velocity vanishes. We use information theory markers, like fidelity-susceptibility and entanglement entropy of the reduced density matrix to the layer sector, to capture this quantum criticality of zero modes at magic twist angles.</div></div>","PeriodicalId":20181,"journal":{"name":"Physica E-low-dimensional Systems & Nanostructures","volume":"169 ","pages":"Article 116199"},"PeriodicalIF":2.9,"publicationDate":"2025-02-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143418910","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 tunneling probabilities through a barrier with embedded δ−potential wells","authors":"Jamie D. Walls, Karna Nagalla","doi":"10.1016/j.physe.2025.116200","DOIUrl":"10.1016/j.physe.2025.116200","url":null,"abstract":"<div><div>A theory for the tunneling of electrons through a one dimensional barrier of length <span><math><msub><mrow><mi>L</mi></mrow><mrow><mi>B</mi></mrow></msub></math></span> embedded with <span><math><mrow><mi>δ</mi><mo>−</mo></mrow></math></span>wells is presented. For a periodic arrangement of <span><math><msub><mrow><mi>N</mi></mrow><mrow><mi>S</mi></mrow></msub></math></span> <span><math><mrow><mi>δ</mi><mo>−</mo></mrow></math></span>wells, 100% transmission through a barrier can occur via transmission modes with effective wavelengths <span><math><mrow><msub><mrow><mi>λ</mi></mrow><mrow><mi>l</mi></mrow></msub><mo>≈</mo><mfrac><mrow><mn>2</mn><msub><mrow><mi>L</mi></mrow><mrow><mi>B</mi></mrow></msub></mrow><mrow><mi>l</mi></mrow></mfrac></mrow></math></span> for <span><math><mrow><mi>l</mi><mo>=</mo><mn>1</mn></mrow></math></span> to <span><math><mrow><mi>l</mi><mo>=</mo><msub><mrow><mi>N</mi></mrow><mrow><mi>S</mi></mrow></msub><mo>−</mo><mn>1</mn></mrow></math></span>. An additional broad transmission band is also shown to occur for <span><math><mrow><mi>δ</mi><mo>−</mo></mrow></math></span>well coupling strengths that cause the overall, spatially averaged potential to vanish. Even for random arrangements of <span><math><mrow><mi>δ</mi><mo>−</mo></mrow></math></span>wells within a barrier, nearly perfect transmission is predicted for the lowest transmission bands (i.e., largest <span><math><msub><mrow><mi>λ</mi></mrow><mrow><mi>l</mi></mrow></msub></math></span>). Numerical calculations also demonstrate that <span><math><mrow><mi>δ</mi><mo>−</mo></mrow></math></span>wells within a 1D barrier increase conductance over a wider range of barrier heights relative to the conductance through a 1D barrier without <span><math><mrow><mi>δ</mi><mo>−</mo></mrow></math></span>wells.</div></div>","PeriodicalId":20181,"journal":{"name":"Physica E-low-dimensional Systems & Nanostructures","volume":"169 ","pages":"Article 116200"},"PeriodicalIF":2.9,"publicationDate":"2025-02-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143418911","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 Fisher information for a nanowire system with Rashba interaction under intrinsic damping","authors":"Rabie I. Mohamed , Manal G. Eldin","doi":"10.1016/j.physe.2025.116197","DOIUrl":"10.1016/j.physe.2025.116197","url":null,"abstract":"<div><div>We investigate how quantum Fisher information behaves in a nanowire system influenced by Rashba interaction alongside an external magnetic field. The evaluation of estimation accuracy based on quantum Fisher information is conducted by initially establishing the system in both correlated and uncorrelated configurations by varying several parameters, including the magnetic field, the Rashba interaction strength, the intrinsic damping, the coupling constant, the detuning parameter, and the weight phase angle. According to our results, any changes to these parameters will affect the quantum Fisher information’s maximum values and oscillation number. Additionally, the intrinsic damping’s initial values have a significant influence over the occurrences of abrupt changes, progressively disappearing, and freezing of the quantum Fisher information. This creates new perspectives for the development of nanowire systems with potential future applications in the fields of quantum estimation and quantum information.</div></div>","PeriodicalId":20181,"journal":{"name":"Physica E-low-dimensional Systems & Nanostructures","volume":"169 ","pages":"Article 116197"},"PeriodicalIF":2.9,"publicationDate":"2025-02-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143395387","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":"The electronic and piezoelectric properties of Janus monolayer MSi2X2Y2: A first-principles study","authors":"Le Li, Depeng Zhang, Dongyan Liu, Hui Zhang","doi":"10.1016/j.physe.2025.116211","DOIUrl":"10.1016/j.physe.2025.116211","url":null,"abstract":"<div><div>In this work, Janus two-dimensional MSi<sub>2</sub>X<sub>2</sub>Y<sub>2</sub> (M = Mo and W, X, Y=N, P and As) monolayers were constructed based on monolayer MoSi<sub>2</sub>N<sub>4</sub> and WSi<sub>2</sub>N<sub>4</sub>. The phonon dispersion spectrums calculated by first principles indicated that they have high stability. The MSi<sub>2</sub>N<sub>2</sub>P<sub>2</sub> and MSi<sub>2</sub>P<sub>2</sub>As<sub>2</sub> monolayers with the bandgap (0.77 eV–1.19 eV) are indirect and direct semiconductors, respectively. They show big in-plane piezoelectric coefficients and considerable out-of-plane piezoelectric coefficients due to Janus structures. Therefore, MSi<sub>2</sub>N<sub>2</sub>P<sub>2</sub> and MSi<sub>2</sub>P<sub>2</sub>As<sub>2</sub> have large potential applications in the field of flexible piezoelectric devices such as energy collector, sensor, electronic skin and so on.</div></div>","PeriodicalId":20181,"journal":{"name":"Physica E-low-dimensional Systems & Nanostructures","volume":"169 ","pages":"Article 116211"},"PeriodicalIF":2.9,"publicationDate":"2025-02-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143418909","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}
Yanyan Qian , Yadong Wei , Weiqi Li , Weiquan Tian , Jianqun Yang , XingJi Li , Jinluo Cheng
{"title":"Second harmonic generation and electronic properties in the septuple-atomic-layer MA2Z4 family","authors":"Yanyan Qian , Yadong Wei , Weiqi Li , Weiquan Tian , Jianqun Yang , XingJi Li , Jinluo Cheng","doi":"10.1016/j.physe.2025.116202","DOIUrl":"10.1016/j.physe.2025.116202","url":null,"abstract":"<div><div>Two-dimensional (2D) Janus monolayers represent a novel class of materials characterized by their unique structures and exceptional properties. The excitonic characteristics, along with the linear and nonlinear optical responses of the 2D MA<sub>2</sub>Z<sub>4</sub> family, have been systematically investigated through first-principles calculations. The findings indicate that monolayers of MSiGeN<sub>4</sub> (M = Mo or W) exhibit a pronounced second harmonic generation (SHG) response and notable infrared transmission capabilities, due to the breaking of mirror symmetry in these materials. A comparative analysis of the SHG response of intrinsic MSi<sub>2</sub>N<sub>4</sub> (M = Mo and W) monolayers demonstrates that Janus MSiGeN<sub>4</sub> (M = Mo and W) monolayers significantly enhance the SHG response, with enhancement factors of 5.5 and 3.8 at infrared wavelengths (1064 nm). The Janus monolayers also exhibit an additional out-of-plane response, thus enhancing the efficiency of incident light utilization from all directions. Specifically, the out-of-plane response of Janus WSiGeN<sub>4</sub> monolayers is 1.1 pm/V greater than the in-plane response of intrinsic WSi<sub>2</sub>N<sub>4</sub>. Furthermore, the dependence of SHG polarizability indicates that the out-of-plane polarizability significantly modifies the SHG response as a function of the incident angle <em>θ</em>. As a derivative of the 2D MA<sub>2</sub>Z<sub>4</sub> family, MSiGeN<sub>4</sub> (M = Mo and W) expands the scope of 2D Janus materials, and these findings may inform the design and synthesis of innovative 2D nonlinear optical materials.</div></div>","PeriodicalId":20181,"journal":{"name":"Physica E-low-dimensional Systems & Nanostructures","volume":"169 ","pages":"Article 116202"},"PeriodicalIF":2.9,"publicationDate":"2025-02-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143427824","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}