K.V. Jayaprasad, Titu Thomas, Manu Vaishakh, Sheenu Thomas
{"title":"Optical photonic diode realization through spatial self-phase modulation using Mn3O4 nanoparticles","authors":"K.V. Jayaprasad, Titu Thomas, Manu Vaishakh, Sheenu Thomas","doi":"10.1016/j.physe.2025.116378","DOIUrl":"10.1016/j.physe.2025.116378","url":null,"abstract":"<div><div>The growing demand for efficient nonlinear optical (NLO) materials for photonic devices such as isolators, switches, and telecommunication components necessitates the exploration of new nanostructured systems. Transition metal oxides like Mn<sub>3</sub>O<sub>4</sub>, with strong electronic interactions and thermal responses, remain relatively underexplored for their NLO behavior. In this work, Mn<sub>3</sub>O<sub>4</sub> nanoparticles synthesized via ultrasonication-assisted precipitation were investigated using spatial self-phase modulation (SSPM) with a 532 nm CW DPSS laser. Structural and morphological characteristics were confirmed by XRD and TEM analyses. Nonlinear optical parameters, including the nonlinear refractive index (n<sub>2</sub>) and thermo-optic coefficient <span><math><mrow><mfrac><mtext>dn</mtext><mrow><mi>d</mi><mspace></mspace><mi>T</mi></mrow></mfrac></mrow></math></span> , were determined from the variation of SSPM patterns with laser intensity. Furthermore, a photonic diode based on a cascaded Mn<sub>3</sub>O<sub>4</sub>/TiO<sub>2</sub> hybrid structure was demonstrated, enabling nonreciprocal light propagation through unidirectional SSPM excitation. These findings highlight Mn<sub>3</sub>O<sub>4</sub> nanoparticles as promising candidates for NLO applications, while the proposed hybrid photonic diode offers potential in integrated optics, optical switching, and telecommunication technologies.</div></div>","PeriodicalId":20181,"journal":{"name":"Physica E-low-dimensional Systems & Nanostructures","volume":"175 ","pages":"Article 116378"},"PeriodicalIF":2.9,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145220922","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":"Theoretical design of Zr2B as a universal electrode for multivalent (Li, Na, K, Mg, Ca) ion batteries","authors":"Ming-Liang Qin , Cheng-Wei Lv , Yu-Pu He, Shao-Yi Wu, Qin-Sheng Zhu","doi":"10.1016/j.physe.2025.116375","DOIUrl":"10.1016/j.physe.2025.116375","url":null,"abstract":"<div><div>Rechargeable metal-ion batteries demand advanced anode materials that simultaneously offer high storage capacity, rapid ion transport, and structural robustness. This study conducts first-principles computation using density functional theory (DFT) to systematically estimate the promising of a two-dimensional (2D) Zr<sub>2</sub>B monolayer as an anode material for Li, Na, K, Mg and Ca-ion batteries (LIBs, NIBs, KIBs, MIBs and CIBs). The results indicate that Zr<sub>2</sub>B exhibits outstanding mechanical integrity, thermal and kinetic stability, and metallic conductivity favorable for efficient electron transport. Remarkably, the migration barriers of alkali metal ions (Li, Na, and K) on the Zr<sub>2</sub>B surface are exceptionally low. Particularly, Na presents a barrier of only 6 meV, remarkably smaller than the reported values for most MXenes. In addition, the open-circuit voltages (OCV) values for Li, Na, and K remain well-aligned with the ideal voltage window (0.1–1.0 V), enabling high energy density and mitigating dendrite risks. The results suggest that Zr<sub>2</sub>B is a strong contender for use in advanced MXene-based anodes and provide valuable implications for future electrode development.</div></div>","PeriodicalId":20181,"journal":{"name":"Physica E-low-dimensional Systems & Nanostructures","volume":"175 ","pages":"Article 116375"},"PeriodicalIF":2.9,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145119383","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":"Stable 1D Te2Br with direct bandgap: Structural, Electronic and Mechanical Properties","authors":"Pan Liu , Youren Yu , Zihao Sang , Xingqiang Shi","doi":"10.1016/j.physe.2025.116419","DOIUrl":"10.1016/j.physe.2025.116419","url":null,"abstract":"<div><div>Low-dimensional materials are promising candidates for next-generation nanoelectronics and flexible devices due to their extraordinary physical properties. One-dimensional (1D) material, in particular, exhibit quantum confinement effects and high surface-to-volume ratios that enable novel functionalities. Here, by using density functional theory (DFT) calculations, the structural, electronic and mechanical properties of 1D Te<sub>2</sub>Br atomic chain were comprehensively investigated. Our results show that the 1D chain is dynamically and thermally stable, possesses a direct bandgap of 1.83 eV, and exhibits highly asymmetric charge transport with electron mobility significantly exceeding hole mobility. Furthermore, 1D Te<sub>2</sub>Br possesses superior mechanical flexibility and ductility, making it a compelling candidate for flexible nanoelectronics. This study underscores the potential of 1D Te<sub>2</sub>Br as a versatile material for advanced nanodevices.</div></div>","PeriodicalId":20181,"journal":{"name":"Physica E-low-dimensional Systems & Nanostructures","volume":"176 ","pages":"Article 116419"},"PeriodicalIF":2.9,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145569530","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 size- and composition-dependent structure, electronic and optical properties of cadmium chalcogenide clusters (Cd3X3)n (X = O, S, Se, Te; n = 1–4)","authors":"Parimal M. Tandel, Debesh R. Roy","doi":"10.1016/j.physe.2025.116415","DOIUrl":"10.1016/j.physe.2025.116415","url":null,"abstract":"<div><div>A comprehensive density functional theory (DFT) study was performed on the cadmium chalcogenide cluster series (Cd<sub>3</sub>X<sub>3</sub>)<sub>n</sub> (X = O, S, Se, Te; n = 1–4) to elucidate the influence of chalcogen identity and cluster size on structural, electronic, and optical properties. Among all investigated species, the (Cd<sub>3</sub>O<sub>3</sub>)<sub>4</sub> cluster emerged as a highly stable “magic cluster”, exhibiting the highest binding energy (88.71 eV), maximum energy gain (7.72 eV), and a wide HOMO-LUMO gap (3.10 eV). Time-dependent DFT calculations revealed two strong absorption bands at 302.3 nm and 420.3 nm, indicating its potential for optoelectronic applications. Vibrational analysis confirmed mechanical and thermal stability through IR-active modes with threefold degeneracy. These results identify (Cd<sub>3</sub>O<sub>3</sub>)<sub>4</sub> as a robust semiconducting unit and a promising building block for nanoscale semiconducting materials.</div></div>","PeriodicalId":20181,"journal":{"name":"Physica E-low-dimensional Systems & Nanostructures","volume":"176 ","pages":"Article 116415"},"PeriodicalIF":2.9,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145569531","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}
Khatir Ouail, Samia Ferahtia, Salima Saib, Nadir Bouarissa
{"title":"Strain-engineered electronic and thermoelectric properties of ZrX2 (X=S, Se) monolayers: A first-principles study","authors":"Khatir Ouail, Samia Ferahtia, Salima Saib, Nadir Bouarissa","doi":"10.1016/j.physe.2025.116384","DOIUrl":"10.1016/j.physe.2025.116384","url":null,"abstract":"<div><div>Through comprehensive first-principles calculations coupled with Boltzmann transport theory, we systematically investigate the strain-dependent structural, mechanical, electronic, and thermoelectric properties of monolayer ZrX<sub>2</sub> (X = S, Se). Our mechanical analysis reveals both materials maintain exceptional stability under biaxial strains ranging from −10 % to +10 %, with ZrS<sub>2</sub> exhibiting superior mechanical robustness as evidenced by its higher Young's modulus (73.95 N/m) compared to ZrSe<sub>2</sub> (63.70 N/m). Detailed electronic structure calculations employing the TB-mBJ potential demonstrate these monolayers are indirect band gap semiconductors, with fundamental gaps of 1.8 eV for ZrS<sub>2</sub> and 1.16 eV for ZrSe<sub>2</sub>. Notably, compressive strain induces dramatic electronic transitions, reducing the band gap progressively until ZrSe<sub>2</sub> undergoes a complete semiconductor-to-metal transition at −10 % strain. The thermoelectric transport properties show remarkable strain sensitivity. Applied biaxial strain enhances the power factor by an order of magnitude, reaching exceptional values of 2.4 × 10<sup>11</sup> W/mK<sup>2</sup>s for ZrSe<sub>2</sub> at −6 % strain. Comparative analysis reveals n-type doping consistently outperforms p-type configurations in thermoelectric efficiency across all strain conditions. These enhancements originate from strain-induced modifications to both electronic band structures and carrier scattering mechanisms. Our combined mechanical, electronic, and thermoelectric characterization provides fundamental insights into the strain-response of ZrX<sub>2</sub> monolayers, demonstrating their exceptional tunability for next-generation flexible electronics, strain sensors, and high-efficiency energy conversion devices. The comprehensive dataset presented here establishes a foundation for future experimental investigations and device applications of these promising 2D materials.</div></div>","PeriodicalId":20181,"journal":{"name":"Physica E-low-dimensional Systems & Nanostructures","volume":"175 ","pages":"Article 116384"},"PeriodicalIF":2.9,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145267672","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":"Optimizing nonlocality generation in a two-qubit system coupled off-resonantly to a nonlinear coherent cavity under decoherence","authors":"A.-B.A. Mohamed , E.K. Jaradat , F.M. Aldosari , H.A. Hessian","doi":"10.1016/j.physe.2025.116396","DOIUrl":"10.1016/j.physe.2025.116396","url":null,"abstract":"<div><div>Steerability has recently been formalized as a quantum-information task involving arbitrary bipartite states, which can reveal a hierarchy of quantum entanglement, steering, and Bell nonlocality. Additionally, nonlinear atom–cavity interactions and atomic mutual interactions are considered a potential tool for creating two-qubit nonlocality, steerability, and entanglement. Therefore, by using the intrinsic decoherence model, this work investigates the time-dependent generation of atomic nonlocality, as measured by the CHSH-Bell inequality function, EPR steering, and negativity, between coupled two-level atoms interacting resonantly and off-resonantly with a lossless Kerr-like medium cavity filled by a superposition of coherent fields. Moreover, the mutual interaction between the two-level atoms is controlled by considering both Anti-Ferromagnetic Ising atom-atom coupling and dipole–dipole coupling. The time-dependent generation of atomic nonlocality can be optimized by increasing the non-classicality of the initial coherent cavity state, the lossless Kerr-like medium cavity, anti-ferromagnetic Ising atom-atom coupling, atom–cavity detuning dipole–dipole coupling, and the intrinsic atom–cavity decoherence. It has been found that the capability of the interaction between two atoms inside a coherent cavity to realize two-qubit atomic nonlocality can be enhanced by increasing the anti-ferromagnetic Ising atom-atom coupling, atom–cavity detuning, dipole–dipole coupling, as well as the non-classicality of the superposition of two coherent states. Conversely, this ability can be weakened by increasing the lossless Kerr-like medium cavity and the intrinsic atom–cavity decoherence. Moreover, it has been shown that the generated atomic nonlocalities confirm the hierarchy principle between Bell-nonlocality, steerability, and entanglement. Additionally, through the dynamics of steerability and entanglement, the phenomena of sudden birth and sudden death occur, and their occurrence depends on increasing the atom–cavity interaction parameters.</div></div>","PeriodicalId":20181,"journal":{"name":"Physica E-low-dimensional Systems & Nanostructures","volume":"175 ","pages":"Article 116396"},"PeriodicalIF":2.9,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145363365","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}
Wen-Zhi Xiao, Gang Xiao, Hai-Qing Xu, Xin-Hua Gao, Jun He
{"title":"Two-dimensional high-temperature magnetic MoNX2 (X = F, Cl, Br, I) with piezoelectricity, ferroelectricity, and optical anisotropy","authors":"Wen-Zhi Xiao, Gang Xiao, Hai-Qing Xu, Xin-Hua Gao, Jun He","doi":"10.1016/j.physe.2025.116389","DOIUrl":"10.1016/j.physe.2025.116389","url":null,"abstract":"<div><div>Two-dimensional (2D) multifunctional materials with distinctive features such as magnetic, ferroelectric, piezoelectric, and optical property are in high demand due to their potential applications in novel nanoscale devices. Herein, based on first-principles calculations, we present a family of 2D multiferroic MoNX<sub>2</sub> (X = F, Cl, Br, I) materials. Among them, MoNF<sub>2</sub> is an anti-ferroelectric (AFE) ferromagnetic (FM) semiconductor with Curie temperature (T<sub>C</sub>) of 497 K. MoNX<sub>2</sub> (X = Cl, Br) are ferroelectric (FE) antiferromagnetic (AFM) semiconductors. All of them exhibit an in-plane spontaneous electric polarization of up to 260 pC m<sup>−1</sup> and piezoelectric response. The FE switching energy barrier is no more than 0.1 eV per atom for them. Additionally, they exhibit strong linear optical dichroism and hyperbolicity in the visible light region. The alignments of the band edges of MoNX<sub>2</sub> (X = Cl, Br, I) with the redox potentials of water show that these materials are suitable for use as photocatalysts for water splitting. Their intriguing magnetic, electronic, ferroelectric, piezoelectric and optical properties render them ideal for use in high-performance, multifunctional applications.</div></div>","PeriodicalId":20181,"journal":{"name":"Physica E-low-dimensional Systems & Nanostructures","volume":"175 ","pages":"Article 116389"},"PeriodicalIF":2.9,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145324744","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}
Hamaneh Zarenezhad , Cennet Gunduz , Arda Icen , Ugur Unal , Emel Sokullu , Hadi Jahangiri
{"title":"Tailoring biocompatibility and cytotoxicity of PLAL-derived gold and copper nanoparticles","authors":"Hamaneh Zarenezhad , Cennet Gunduz , Arda Icen , Ugur Unal , Emel Sokullu , Hadi Jahangiri","doi":"10.1016/j.physe.2025.116401","DOIUrl":"10.1016/j.physe.2025.116401","url":null,"abstract":"<div><div>The integration of nanotechnology into biomedical applications offers significant promise; however, its advancement is often constrained by an incomplete understanding of how nanoparticles (NPs) interact with biological environments. In this study, gold (Au) and copper (Cu) nanoparticles were synthesized via a clean, scalable, and surfactant-free technique—Pulsed Laser Ablation in Liquid (PLAL)—using distilled water as the ablation medium. This approach eliminates the need for chemical precursors or stabilizers, ensuring high-purity colloidal suspensions. The Au nanoparticles exhibited a uniform spherical morphology, a narrow size distribution (10–50 nm), and excellent colloidal stability, consistent with strong surface plasmon resonance (SPR) and metallic phase purity. In contrast, Cu nanoparticles displayed ultrasmall sizes (1–3 nm) within the quantum dot (QD) regime, along with partial surface oxidation, as confirmed by XPS and O 1s core-level analysis. The presence of both metallic and oxidized species was identified for both Au and Cu systems, with Cu exhibiting a higher degree of surface oxidation, in line with oxygen quantification from XPS data. These findings provide important insights into the structure–property relationships of PLAL-derived nanoparticles and highlight their tunable features, which are critical for designing biocompatible and functionally versatile nanomaterials for drug delivery, photothermal therapy, and other biomedical applications. To evaluate their biomedical potential, in vitro cytotoxicity assays were performed on SH-SY5Y (neuroblastoma) and C2C12 (myoblasts) cell lines. The results demonstrated that Cu-QDs induced a significantly higher cytotoxic response compared to Au-NPs, with pronounced apoptotic features at lower concentrations. These findings are consistent with the known pro-oxidant activity of copper and suggest that Cu-QDs may serve as effective candidates for cancer therapy. Conversely, Au-NPs showed minimal cytotoxicity under similar conditions, supporting their continued exploration in drug delivery and imaging applications. The study highlights PLAL as a promising route for producing biocompatible and functionally tunable nanoparticles for biomedical use.</div></div>","PeriodicalId":20181,"journal":{"name":"Physica E-low-dimensional Systems & Nanostructures","volume":"176 ","pages":"Article 116401"},"PeriodicalIF":2.9,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145468744","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}
DaiJi Tang , YuTao Liu , Han Song , Cheng Deng , Mengyuan Liu , TingHong Gao , Yongchao Liang , Qingquan Xiao , Yunjun Ruan
{"title":"Neuroevolution potential-driven accurate and efficient discovery of Graphene/GaN heterojunctions: From ballistic-diffusive transition to thermal conductivity enhancement","authors":"DaiJi Tang , YuTao Liu , Han Song , Cheng Deng , Mengyuan Liu , TingHong Gao , Yongchao Liang , Qingquan Xiao , Yunjun Ruan","doi":"10.1016/j.physe.2025.116363","DOIUrl":"10.1016/j.physe.2025.116363","url":null,"abstract":"<div><div>Two-dimensional gallium nitride (2D GaN) exhibits outstanding potential for next-generation nanoelectronic and optoelectronic devices due to its high electron mobility and tunable electronic properties. Nevertheless, its relatively low thermal conductivity can lead to localized heat accumulation, which adversely affects device performance. A feasible strategy is to construct 2D graphene/GaN heterojunction presents an effective approach to enhance thermal transport. In this paper, we trained neuroevolution potential (NEP) for accurate and efficient calculate of the thermal properties of GaN/Graphene heterojunction, this approach maintains density functional theory (DFT)-level accuracy while significantly improving computational efficiency. The NEP model achieves root-mean-square errors of 10.22 meV/atom, 203.25 meV/Å, and 60.55 meV/atom for energy, force, and virial predictions, respectively. We comprehensively validate the model through phonon dispersion, radial distribution functions, and thermal conductivity analysis. Furthermore, by integrating nonequilibrium molecular dynamics, homogeneous nonequilibrium molecular dynamics, and spectral heat current methods, we resolve the frequency-dependent phonon transport processes and quantitatively capture the transition from ballistic to diffusive regimes. The key finding is that by studying the spectral energy density and phonon lifetime, we have identified the fundamental reason for the significant alteration in the thermal transport mechanism, which graphene introduces a high-frequency channel, fundamentally enhancing the lattice thermal conductivity of the heterojunction.</div></div>","PeriodicalId":20181,"journal":{"name":"Physica E-low-dimensional Systems & Nanostructures","volume":"175 ","pages":"Article 116363"},"PeriodicalIF":2.9,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145020742","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}
Hailu Xu, Lijun Wu, Linhan He, Ya Liu, Shuting Zhang
{"title":"Electronic control of silicon carbide nanoribbons: coupling effect of warping configuration difference and edge hydrogenation","authors":"Hailu Xu, Lijun Wu, Linhan He, Ya Liu, Shuting Zhang","doi":"10.1016/j.physe.2025.116410","DOIUrl":"10.1016/j.physe.2025.116410","url":null,"abstract":"<div><div>As a new type of one-dimensional nanomaterial, silicon carbide nanoribbons (SiCNRs) have shown considerable application potential in the fields of electronics and optoelectronics. In particular, outstanding progress has been made in the development of power devices and photodiodes. In this paper, the SCC-DFTB method is used to study the effect of edge hydrogenation on the geometric structure and electronic properties of serrated single-layer silicon carbide nanoribbons with or without surface warping and different period widths. The results show that hydrogenation changes the degree of warpage of ZSiCNRs, and the bond length and bond angle also change, resulting in local reconstruction and enhanced interaction between atomic layers. Hydrogenation eliminates the dangling bonds on the surface of the nanoribbons, enhances the stability of the structure, and better opens the band gap, with a maximum value of 2.024 eV. Due to the difference in electronegativity between the carbon atom and the silicon atom, the charge redistribution is driven, and the charge is always transferred from the silicon atom to the carbon atom. The edge hydrogenation reduces the edge state by saturating dangling bonds, optimizes the charge transfer of the edge atom, and makes the charge distribution more uniform.</div></div>","PeriodicalId":20181,"journal":{"name":"Physica E-low-dimensional Systems & Nanostructures","volume":"176 ","pages":"Article 116410"},"PeriodicalIF":2.9,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145569534","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}