Pub Date : 2026-01-01Epub Date: 2025-10-10DOI: 10.1016/j.physe.2025.116389
Wen-Zhi Xiao, Gang Xiao, Hai-Qing Xu, Xin-Hua Gao, Jun He
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 MoNX2 (X = F, Cl, Br, I) materials. Among them, MoNF2 is an anti-ferroelectric (AFE) ferromagnetic (FM) semiconductor with Curie temperature (TC) of 497 K. MoNX2 (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−1 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 MoNX2 (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.
{"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}
Pub Date : 2026-01-01Epub Date: 2025-10-28DOI: 10.1016/j.physe.2025.116401
Hamaneh Zarenezhad , Cennet Gunduz , Arda Icen , Ugur Unal , Emel Sokullu , Hadi Jahangiri
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.
{"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}
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.
{"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}
Pub Date : 2026-01-01Epub Date: 2025-09-16DOI: 10.1016/j.physe.2025.116370
Vo Van Tai , Truong Van Tuan , Tran Trong Tai , Le Tri Dat , Nguyen Duy Vy
We theoretically study the thermoelectric transport in a double-layer bilayer graphene (BLG-GaAs-BLG) system on dielectric substrates (h-BN, AlO, HfO). Electrons interact with GaAs acoustic phonons via both the deformation potential (acDP) and piezoelectric (acPE) scattering. Results show that piezoelectric scattering dominates the total transport, especially at low carrier density and high dielectric constant. Substrate dielectric constant significantly influences thermopower , and the thermopower of the materials is in the order of HfO AlO h-BN. When densities on two BLG layers are unequal, the contribution from acDP scattering decreases (increases) at low (high) densities versus equal densities, while acPE scattering remains stable, making largely -dependent. Increasing interlayer distance enhances , while higher temperature boosts (notably at low densities) with minimal effect on . These insights and substrate-dependent trends demonstrate substrate engineering as a key parameter for optimizing BLG thermoelectric devices.
{"title":"Dielectric substrate dependence of thermoelectric transport in BLG-GaAs-BLG heterostructures","authors":"Vo Van Tai , Truong Van Tuan , Tran Trong Tai , Le Tri Dat , Nguyen Duy Vy","doi":"10.1016/j.physe.2025.116370","DOIUrl":"10.1016/j.physe.2025.116370","url":null,"abstract":"<div><div>We theoretically study the thermoelectric transport <span><math><mi>S</mi></math></span> in a double-layer bilayer graphene (BLG-GaAs-BLG) system on dielectric substrates (h-BN, Al<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>O<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>, HfO<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>). Electrons interact with GaAs acoustic phonons via both the deformation potential (acDP) and piezoelectric (acPE) scattering. Results show that piezoelectric scattering dominates the total transport, especially at low carrier density and high dielectric constant. Substrate dielectric constant significantly influences thermopower <span><math><mi>S</mi></math></span>, and the thermopower of the materials is in the order of HfO<span><math><mrow><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub><mo>></mo></mrow></math></span> Al<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>O<span><math><mrow><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub><mo>></mo></mrow></math></span> h-BN. When densities on two BLG layers are unequal, the contribution from acDP scattering <span><math><msub><mrow><mi>S</mi></mrow><mrow><mi>d</mi></mrow></msub></math></span> decreases (increases) at low (high) densities versus equal densities, while acPE scattering <span><math><msub><mrow><mi>S</mi></mrow><mrow><mi>g</mi></mrow></msub></math></span> remains stable, making <span><math><mi>S</mi></math></span> largely <span><math><msub><mrow><mi>S</mi></mrow><mrow><mi>g</mi></mrow></msub></math></span>-dependent. Increasing interlayer distance <span><math><mi>d</mi></math></span> enhances <span><math><mi>S</mi></math></span>, while higher temperature boosts <span><math><msub><mrow><mi>S</mi></mrow><mrow><mi>d</mi></mrow></msub></math></span> (notably at low densities) with minimal effect on <span><math><msub><mrow><mi>S</mi></mrow><mrow><mi>g</mi></mrow></msub></math></span>. These insights and substrate-dependent trends demonstrate substrate engineering as a key parameter for optimizing BLG thermoelectric devices.</div></div>","PeriodicalId":20181,"journal":{"name":"Physica E-low-dimensional Systems & Nanostructures","volume":"175 ","pages":"Article 116370"},"PeriodicalIF":2.9,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145097118","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}
Pub Date : 2026-01-01Epub Date: 2025-11-25DOI: 10.1016/j.physe.2025.116425
Kai-Hua Yang , Zi-Jia Wei , Huai-Yu Wang , Bo-Yang Wang , Pin-Wei Zhou , Qian-Qian Yang
We investigate the thermoelectric performance of a quantum dot coupled to Luttinger liquid leads, focusing on the effects of intralead Coulomb interaction, dot-lead coupling, load resistance, and temperature gradient by use of the nonequilibrium Green’s function method. In the linear regime, Coulomb interactions can either enhance or suppress the power factor depending on system parameters, and a high figure of merit can be achieved via interaction-induced energy filtering even with broad resonance widths. Strong interactions lead to monotonic increases in efficiency and a shift of optimal power output towards stronger coupling. In the nonlinear regime, we reveal a trade-off: stronger interactions increase efficiency but reduce power output, while large tunneling and moderate resistance optimize power. At weak coupling, Fermi liquids outperform Luttinger liquids, whereas strong coupling favors the latter. Notably, intralead interactions enable high efficiency and power over a wide parameter range. At large temperature gradients, the efficiency at maximum power can exceed the Curzon–Ahlborn limit, and the maximum efficiency can approach 90% of the Carnot limit. These results offer guidance for designing high-performance nanoscale thermoelectric devices.
{"title":"The enhancement of thermoelectric performance of a quantum heat engine based on a single quantum dot embedded in Luttinger liquid leads","authors":"Kai-Hua Yang , Zi-Jia Wei , Huai-Yu Wang , Bo-Yang Wang , Pin-Wei Zhou , Qian-Qian Yang","doi":"10.1016/j.physe.2025.116425","DOIUrl":"10.1016/j.physe.2025.116425","url":null,"abstract":"<div><div>We investigate the thermoelectric performance of a quantum dot coupled to Luttinger liquid leads, focusing on the effects of intralead Coulomb interaction, dot-lead coupling, load resistance, and temperature gradient by use of the nonequilibrium Green’s function method. In the linear regime, Coulomb interactions can either enhance or suppress the power factor depending on system parameters, and a high figure of merit can be achieved via interaction-induced energy filtering even with broad resonance widths. Strong interactions lead to monotonic increases in efficiency and a shift of optimal power output towards stronger coupling. In the nonlinear regime, we reveal a trade-off: stronger interactions increase efficiency but reduce power output, while large tunneling and moderate resistance optimize power. At weak coupling, Fermi liquids outperform Luttinger liquids, whereas strong coupling favors the latter. Notably, intralead interactions enable high efficiency and power over a wide parameter range. At large temperature gradients, the efficiency at maximum power can exceed the Curzon–Ahlborn limit, and the maximum efficiency can approach 90% of the Carnot limit. These results offer guidance for designing high-performance nanoscale thermoelectric devices.</div></div>","PeriodicalId":20181,"journal":{"name":"Physica E-low-dimensional Systems & Nanostructures","volume":"176 ","pages":"Article 116425"},"PeriodicalIF":2.9,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145615081","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}
Pub Date : 2026-01-01Epub Date: 2025-09-06DOI: 10.1016/j.physe.2025.116363
DaiJi Tang , YuTao Liu , Han Song , Cheng Deng , Mengyuan Liu , TingHong Gao , Yongchao Liang , Qingquan Xiao , Yunjun Ruan
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.
{"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}
Pub Date : 2026-01-01Epub Date: 2025-11-13DOI: 10.1016/j.physe.2025.116410
Hailu Xu, Lijun Wu, Linhan He, Ya Liu, Shuting Zhang
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.
{"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}
Pub Date : 2026-01-01Epub Date: 2025-10-09DOI: 10.1016/j.physe.2025.116387
Lan Luo , Xianjuan He , Wenzhe Zhou , Qinglin Xia , Fangping Ouyang
Due to the role of the valley as an information carriers, two-dimensional valleytronics materials have broad prospects in information storage in the future. However, materials with intrinsic valley polarization are rare. In our work, using first-principles calculations, we propose a valleytronics material monolayer (ML) AgMoP2S6 with a ferromagnetic(FM) ground state. The ferromagnetic exchange interaction breaks the time-reversal symmetry, which results in a spontaneous valley polarization of 78 meV at the K/-K points on the valence band under the action of strong SOC. The valley polarization can be tuned by biaxial strain and Hubbard U, and when the tensile strain exceeds 4 % and U exceeds 2 eV, valley polarization also appears in the conduction band. Under the action of an in-plane electric field, the breaking of valley degeneracy makes the appearance of anomalous valley Hall effect (AVHE) effect a possibility. ML AgMoP2S6 is an ideal valleytronics material.
{"title":"Manipulation of valley polarization and anomalous valley Hall effect in monolayer ferrovalley AgMoP2S6","authors":"Lan Luo , Xianjuan He , Wenzhe Zhou , Qinglin Xia , Fangping Ouyang","doi":"10.1016/j.physe.2025.116387","DOIUrl":"10.1016/j.physe.2025.116387","url":null,"abstract":"<div><div>Due to the role of the valley as an information carriers, two-dimensional valleytronics materials have broad prospects in information storage in the future. However, materials with intrinsic valley polarization are rare. In our work, using first-principles calculations, we propose a valleytronics material monolayer (ML) AgMoP<sub>2</sub>S<sub>6</sub> with a ferromagnetic(FM) ground state. The ferromagnetic exchange interaction breaks the time-reversal symmetry, which results in a spontaneous valley polarization of 78 meV at the K/-K points on the valence band under the action of strong SOC. The valley polarization can be tuned by biaxial strain and Hubbard U, and when the tensile strain exceeds 4 % and U exceeds 2 eV, valley polarization also appears in the conduction band. Under the action of an in-plane electric field, the breaking of valley degeneracy makes the appearance of anomalous valley Hall effect (AVHE) effect a possibility. ML AgMoP<sub>2</sub>S<sub>6</sub> is an ideal valleytronics material.</div></div>","PeriodicalId":20181,"journal":{"name":"Physica E-low-dimensional Systems & Nanostructures","volume":"175 ","pages":"Article 116387"},"PeriodicalIF":2.9,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145267669","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}
Pub Date : 2026-01-01Epub Date: 2025-09-05DOI: 10.1016/j.physe.2025.116361
Weiyin Li , Ruiyong Shang , Hao Feng , Meng Wang , Tongli Wei
The adsorption properties of C2H4 gas molecules on Aun/Agn/Cun (n = 1–3)-graphene (Gp) substrates were investigated theoretically based on density functional theory. The results show that the most stable loading sites on graphene for Aun/Agn/Cun (n = 1–3, except for the Ag atom) clusters are the top sites, and the most stable loading site on graphene for the Ag atom is the bridge site. The Cu clusters are chemically loaded onto graphene, and the remaining clusters are physically loaded onto graphene. The adsorption of C2H4 on Ag-Gp is physical, and C2H4 is chemically adsorbed on the remaining systems by generating a new chemical bond. The adsorption abilities for the C2H4 molecule are in the following order: Cu-Gp > Au-Gp > Ag-Gp; Au2-Gp > Cu2-Gp > Ag2-Gp; Au3-Gp > Cu3-Gp > Ag3-Gp. Among the clusters studied, the Au3-Gp system has the strongest adsorption effect, and the Ag-cluster-loaded graphene shows the least adsorptive capacity for the C2H4 molecule. The Cu-Gp system has the best sensitivity and the Ag-Gp system has the fastest recovery time for C2H4.
{"title":"Adsorption, electronic, and sensing properties of C2H4 on Au/Ag/Cu-graphene: A density functional theory study","authors":"Weiyin Li , Ruiyong Shang , Hao Feng , Meng Wang , Tongli Wei","doi":"10.1016/j.physe.2025.116361","DOIUrl":"10.1016/j.physe.2025.116361","url":null,"abstract":"<div><div>The adsorption properties of C<sub>2</sub>H<sub>4</sub> gas molecules on Au<sub><em>n</em></sub>/Ag<sub><em>n</em></sub>/Cu<sub><em>n</em></sub> (<em>n</em> = 1–3)-graphene (Gp) substrates were investigated theoretically based on density functional theory. The results show that the most stable loading sites on graphene for Au<sub><em>n</em></sub>/Ag<sub><em>n</em></sub>/Cu<sub><em>n</em></sub> (<em>n</em> = 1–3, except for the Ag atom) clusters are the top sites, and the most stable loading site on graphene for the Ag atom is the bridge site. The Cu clusters are chemically loaded onto graphene, and the remaining clusters are physically loaded onto graphene. The adsorption of C<sub>2</sub>H<sub>4</sub> on Ag-Gp is physical, and C<sub>2</sub>H<sub>4</sub> is chemically adsorbed on the remaining systems by generating a new chemical bond. The adsorption abilities for the C<sub>2</sub>H<sub>4</sub> molecule are in the following order: Cu-Gp > Au-Gp > Ag-Gp; Au<sub>2</sub>-Gp > Cu<sub>2</sub>-Gp > Ag<sub>2</sub>-Gp; Au<sub>3</sub>-Gp > Cu<sub>3</sub>-Gp > Ag<sub>3</sub>-Gp. Among the clusters studied, the Au<sub>3</sub>-Gp system has the strongest adsorption effect, and the Ag-cluster-loaded graphene shows the least adsorptive capacity for the C<sub>2</sub>H<sub>4</sub> molecule. The Cu-Gp system has the best sensitivity and the Ag-Gp system has the fastest recovery time for C<sub>2</sub>H<sub>4</sub>.</div></div>","PeriodicalId":20181,"journal":{"name":"Physica E-low-dimensional Systems & Nanostructures","volume":"175 ","pages":"Article 116361"},"PeriodicalIF":2.9,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145047639","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}
Two-dimensional (2D) materials have emerged as a prominent research focus due to their excellent properties and broad application. Among these, tungsten diselenide (WSe2), a representative transition-metal dichalcogenide (TMDC), exhibits high carrier mobility and a tunable band gap when reduced to a 2D structure, making it particularly attractive for electronic and optoelectronic applications. However, the inherent weak absorption in 2D materials remains a fundamental limitation. To address this challenge, we developed a heterojunction photodetector by integrating Ag-In-Ga-S (AIGS) quantum dots (QDs) with 2D WSe2. The device combines the superior high carrier mobility of 2D materials with the strong light-harvesting capability of quantum dots, facilitating efficient photogenerated carrier separation and enhanced photocurrents, thereby improving photoresponse performance. The obtained heterojunction demonstrates extraordinary optoelectronic performance, achieving a responsivity of 1.81 × 104 A/W, a detectivity of 1.3 × 1013 Jones and an external quantum efficiency of 4.27 × 105 %. These results indicate the significant potential of 2D materials/QDs hybrid systems for advanced photodetector applications.
{"title":"High-performance photodetector based on hybrid 2D WSe2/Ag-in-Ga-S QDs heterojunction","authors":"Jiahao Yang, Banqin Ruan, Zhentao Ke, Jiahao Zhang, Yiyang An, Zixuan Guo, Zhi Li, Xiufeng Song, Haibo Zeng","doi":"10.1016/j.physe.2025.116391","DOIUrl":"10.1016/j.physe.2025.116391","url":null,"abstract":"<div><div>Two-dimensional (2D) materials have emerged as a prominent research focus due to their excellent properties and broad application. Among these, tungsten diselenide (WSe<sub>2</sub>), a representative transition-metal dichalcogenide (TMDC), exhibits high carrier mobility and a tunable band gap when reduced to a 2D structure, making it particularly attractive for electronic and optoelectronic applications. However, the inherent weak absorption in 2D materials remains a fundamental limitation. To address this challenge, we developed a heterojunction photodetector by integrating Ag-In-Ga-S (AIGS) quantum dots (QDs) with 2D WSe<sub>2</sub>. The device combines the superior high carrier mobility of 2D materials with the strong light-harvesting capability of quantum dots, facilitating efficient photogenerated carrier separation and enhanced photocurrents, thereby improving photoresponse performance. The obtained heterojunction demonstrates extraordinary optoelectronic performance, achieving a responsivity of 1.81 × 10<sup>4</sup> A/W, a detectivity of 1.3 × 10<sup>13</sup> Jones and an external quantum efficiency of 4.27 × 10<sup>5</sup> %. These results indicate the significant potential of 2D materials/QDs hybrid systems for advanced photodetector applications.</div></div>","PeriodicalId":20181,"journal":{"name":"Physica E-low-dimensional Systems & Nanostructures","volume":"175 ","pages":"Article 116391"},"PeriodicalIF":2.9,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145324745","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}
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