Pub Date : 2026-01-01Epub Date: 2025-09-15DOI: 10.1016/j.physe.2025.116374
Gang Liu, Shengqi Chi, Fengli Cao, Xiaodong Qiu
Based on first-principles calculations, this work predicts two novel inorganic monolayers in biphenylene network: buckled GaP and InP monolayers. The energetic, mechanical, dynamical, and thermal stabilities were confirmed via DFT and AIMD calculations. The calculated in-plane Young's modulus and Poisson's ratio of GaP are 33.4 (15.7) N/m and 0.0 (0.0), while those of InP are 25.3 (11.5) N/m and 0.2 (0.1), showing the anisotropic mechanical property. It is noted GaP monolayer is a zero Poisson's ratio material. The GaP and InP monolayers are found to be indirect and direct semiconductors, with the band gap of 2.46 and 2.40 eV at HSE06 level. And the high electron mobilities of InP monolayer (exceed ) are found, offering promising potential for the development of electronic and photoelectronic nanodevices.
{"title":"Stability, elastic and electronic properties of new stable GaP and InP monolayers in biphenylene network: A first-principles investigation","authors":"Gang Liu, Shengqi Chi, Fengli Cao, Xiaodong Qiu","doi":"10.1016/j.physe.2025.116374","DOIUrl":"10.1016/j.physe.2025.116374","url":null,"abstract":"<div><div>Based on first-principles calculations, this work predicts two novel inorganic monolayers in biphenylene network: buckled GaP and InP monolayers. The energetic, mechanical, dynamical, and thermal stabilities were confirmed via DFT and AIMD calculations. The calculated in-plane Young's modulus and Poisson's ratio of GaP are 33.4 (15.7) N/m and 0.0 (0.0), while those of InP are 25.3 (11.5) N/m and 0.2 (0.1), showing the anisotropic mechanical property. It is noted GaP monolayer is a zero Poisson's ratio material. The GaP and InP monolayers are found to be indirect and direct semiconductors, with the band gap of 2.46 and 2.40 eV at HSE06 level. And the high electron mobilities of InP monolayer (exceed <span><math><mrow><msup><mn>10</mn><mn>3</mn></msup><mspace></mspace><mi>c</mi><msup><mi>m</mi><mn>2</mn></msup><msup><mi>V</mi><mrow><mo>−</mo><mn>1</mn></mrow></msup><msup><mi>s</mi><mrow><mo>−</mo><mn>1</mn></mrow></msup></mrow></math></span>) are found, offering promising potential for the development of electronic and photoelectronic nanodevices.</div></div>","PeriodicalId":20181,"journal":{"name":"Physica E-low-dimensional Systems & Nanostructures","volume":"175 ","pages":"Article 116374"},"PeriodicalIF":2.9,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145097120","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: 2025-09-17DOI: 10.1016/j.physe.2025.116371
Shewa Getachew Mamo
This study presents a comprehensive theoretical and numerical investigation of size- and host-medium dielectric-dependent plasmonic resonances in CdS@Ag core–shell quantum dots, with particular emphasis on field enhancement, optical dispersion, and slow-light effects. A hybrid framework combining the Maxwell–Garnett effective medium theory with a size-corrected electrostatic model was employed to compute the effective dielectric response and group velocity characteristics. The results reveal that local field enhancement is maximized by thicker Ag shells and low-permittivity hosts, enabling strong amplification of near-field intensities. Dual plasmon resonances, arising from the CdS/Ag and Ag/host interfaces, govern the field enhancement factor, refractive index and absorption spectra, producing tunable resonance shifts with variations in core radius, shell thickness, and host permittivity. Near these resonances, pronounced dispersion leads to a substantial increase in the group index, with group velocity reduced by more than an order of magnitude and, in certain regimes, reversed to negative values. Enhanced slow-light effects are particularly evident in high-permittivity hosts such as ZnO, where plasmon–exciton coupling further intensifies dispersion and suppresses pulse propagation. These findings provide new insights into the structural and dielectric control of plasmonic quantum dots and establish design guidelines for their application in optical delay lines, photonic modulators, sensors, and nonlinear optical devices.
{"title":"Size and dielectric-dependent plasmonic resonances in CdS@Ag core–shell quantum dots: Field enhancement, dispersion, and slow-light effects","authors":"Shewa Getachew Mamo","doi":"10.1016/j.physe.2025.116371","DOIUrl":"10.1016/j.physe.2025.116371","url":null,"abstract":"<div><div>This study presents a comprehensive theoretical and numerical investigation of size- and host-medium dielectric-dependent plasmonic resonances in CdS@Ag core–shell quantum dots, with particular emphasis on field enhancement, optical dispersion, and slow-light effects. A hybrid framework combining the Maxwell–Garnett effective medium theory with a size-corrected electrostatic model was employed to compute the effective dielectric response and group velocity characteristics. The results reveal that local field enhancement is maximized by thicker Ag shells and low-permittivity hosts, enabling strong amplification of near-field intensities. Dual plasmon resonances, arising from the CdS/Ag and Ag/host interfaces, govern the field enhancement factor, refractive index and absorption spectra, producing tunable resonance shifts with variations in core radius, shell thickness, and host permittivity. Near these resonances, pronounced dispersion leads to a substantial increase in the group index, with group velocity reduced by more than an order of magnitude and, in certain regimes, reversed to negative values. Enhanced slow-light effects are particularly evident in high-permittivity hosts such as ZnO, where plasmon–exciton coupling further intensifies dispersion and suppresses pulse propagation. These findings provide new insights into the structural and dielectric control of plasmonic quantum dots and establish design guidelines for their application in optical delay lines, photonic modulators, sensors, and nonlinear optical devices.</div></div>","PeriodicalId":20181,"journal":{"name":"Physica E-low-dimensional Systems & Nanostructures","volume":"175 ","pages":"Article 116371"},"PeriodicalIF":2.9,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145097119","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: 2025-10-30DOI: 10.1016/j.physe.2025.116402
Abdiel de Jesús Espinosa-Champo , Gerardo G. Naumis
In this work, we investigate the tunable plasmonic modes and optical conductivity of holey graphene (HG) by varying the radius and periodicity of its perforations. We establish that the breaking of graphene’s bipartite sublattice symmetry is the key physical mechanism, which simultaneously induces electronic flat bands and a strong optical anisotropy. The former gives rise to nearly flat plasmonic bands, while the latter enables the propagation of hyperbolic plasmons. These findings position holey graphene as a promising platform for nanophotonics, offering directional control of light at the nanoscale without the need for complex heterostructures.
{"title":"Hyperbolic plasmon dispersion and optical conductivity of holey graphene: Signatures of flat-bands","authors":"Abdiel de Jesús Espinosa-Champo , Gerardo G. Naumis","doi":"10.1016/j.physe.2025.116402","DOIUrl":"10.1016/j.physe.2025.116402","url":null,"abstract":"<div><div>In this work, we investigate the tunable plasmonic modes and optical conductivity of holey graphene (HG) by varying the radius and periodicity of its perforations. We establish that the breaking of graphene’s bipartite sublattice symmetry is the key physical mechanism, which simultaneously induces electronic flat bands and a strong optical anisotropy. The former gives rise to nearly flat plasmonic bands, while the latter enables the propagation of hyperbolic plasmons. These findings position holey graphene as a promising platform for nanophotonics, offering directional control of light at the nanoscale without the need for complex heterostructures.</div></div>","PeriodicalId":20181,"journal":{"name":"Physica E-low-dimensional Systems & Nanostructures","volume":"176 ","pages":"Article 116402"},"PeriodicalIF":2.9,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145425868","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}
In this study, we synthesized CoSn(OH)6, ZnO, and ZnO@CoSn(OH)6 composites for gas sensing applications using a straightforward hydrothermal method. Notably, the 5-ZnO@CoSn(OH)6 sensor exhibited superior gas sensing performance for triethylamine compared to CoSn(OH)6 and ZnO alone. The 5-ZnO@CoSn(OH)6 sensor demonstrated a high gas response of 114.615 to 30 ppm triethylamine at 190 °C. Additionally, it achieved the lowest limit of detection (LOD) at 0.0294 ppm, along with excellent stability and reproducibility. The outstanding gas sensing properties of the 5-ZnO@CoSn(OH)6 sensor can be attributed to its large BET surface area, enhanced electron-hole separation efficiency, sufficient carrier content, and the formation of p-n heterojunctions. Thus, coupling ZnO with CoSn(OH)6 to form the ZnO@CoSn(OH)6 composite is an effective strategy to enhance the gas sensing performance of CoSn(OH)6 sensors for triethylamine detection.
{"title":"Enhanced triethylamine gas sensing performance based on p-CoSn(OH)6/n-ZnO heterojunction composites","authors":"Weiwei Guo , Yatao Shang , Xinran Li , Hejing Zhang","doi":"10.1016/j.physe.2025.116418","DOIUrl":"10.1016/j.physe.2025.116418","url":null,"abstract":"<div><div>In this study, we synthesized CoSn(OH)<sub>6</sub>, ZnO, and ZnO@CoSn(OH)<sub>6</sub> composites for gas sensing applications using a straightforward hydrothermal method. Notably, the 5-ZnO@CoSn(OH)<sub>6</sub> sensor exhibited superior gas sensing performance for triethylamine compared to CoSn(OH)<sub>6</sub> and ZnO alone. The 5-ZnO@CoSn(OH)<sub>6</sub> sensor demonstrated a high gas response of 114.615 to 30 ppm triethylamine at 190 °C. Additionally, it achieved the lowest limit of detection (LOD) at 0.0294 ppm, along with excellent stability and reproducibility. The outstanding gas sensing properties of the 5-ZnO@CoSn(OH)<sub>6</sub> sensor can be attributed to its large BET surface area, enhanced electron-hole separation efficiency, sufficient carrier content, and the formation of p-n heterojunctions. Thus, coupling ZnO with CoSn(OH)<sub>6</sub> to form the ZnO@CoSn(OH)<sub>6</sub> composite is an effective strategy to enhance the gas sensing performance of CoSn(OH)<sub>6</sub> sensors for triethylamine detection.</div></div>","PeriodicalId":20181,"journal":{"name":"Physica E-low-dimensional Systems & Nanostructures","volume":"176 ","pages":"Article 116418"},"PeriodicalIF":2.9,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145569533","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: 2025-09-09DOI: 10.1016/j.physe.2025.116362
Guy Trambly de Laissardière , Somepalli Venkateswarlu , Ahmed Misssaoui , Ghassen Jemaï , Khouloud Chika , Javad Vahedi , Omid Faizy Namarvar , Jean-Pierre Julien , Andreas Honecker , Laurence Magaud , Jouda Jemaa Khabthani , Didier Mayou
In this review, we present recent works on materials whose common point is the presence of electronic bands of very low dispersion, called “flat bands”, which are due to specific atomic order effects without electron interactions. These states are always indicative of some form of confinement and have significant consequences on the electronic structure, transport properties and magnetism of these materials. A first part is devoted to the cases where this confinement is due to the long-range geometry of the defect-free structure. We have thus studied periodic approximant structures of quasiperiodic Penrose and octagonal tilings, and twisted bilayers of graphene or transition metal dichalcogenides (TMDs) whose rotation angle between the two layers assumes a special value, called “magic angle”. In these materials, the flat bands correspond to electronic states distributed over a very large number of atoms (several hundreds or even thousands of atoms) and are very sensitive to small structural distortions such as “heterostrain”. We have shown that their electronic transport properties cannot be described by usual Bloch–Boltzmann theories, because the interband terms of the velocity operator dominate the intraband terms as far as quantum diffusion is concerned. In the case of twisted bilayer graphene, flat bands can induce a magnetic state and other electron–electron correlation effects. The second part focuses on two-dimensional nanomaterials in the presence of local point defects that cause resonant electronic states (vacancies, adsorbed atoms or molecules). We present studies on monolayer graphene, twisted or Bernal bilayer graphene, carbon nanotubes, monolayer and multilayer black phosphorene, and monolayer TMDs. A recent result is the discovery that the selective functionalization of a Bernal bilayer graphene sublattice leads to a metallic or insulating behavior depending on the functionalized sublattice type. This result, which seems to be confirmed by very recent experimental measurements, suggests that functionalization can be a key parameter to control the electronic properties of two-dimensional materials.
{"title":"Electronic structure and transport in materials with flat bands: 2D materials and quasicrystals","authors":"Guy Trambly de Laissardière , Somepalli Venkateswarlu , Ahmed Misssaoui , Ghassen Jemaï , Khouloud Chika , Javad Vahedi , Omid Faizy Namarvar , Jean-Pierre Julien , Andreas Honecker , Laurence Magaud , Jouda Jemaa Khabthani , Didier Mayou","doi":"10.1016/j.physe.2025.116362","DOIUrl":"10.1016/j.physe.2025.116362","url":null,"abstract":"<div><div>In this review, we present recent works on materials whose common point is the presence of electronic bands of very low dispersion, called “flat bands”, which are due to specific atomic order effects without electron interactions. These states are always indicative of some form of confinement and have significant consequences on the electronic structure, transport properties and magnetism of these materials. A first part is devoted to the cases where this confinement is due to the long-range geometry of the defect-free structure. We have thus studied periodic approximant structures of quasiperiodic Penrose and octagonal tilings, and twisted bilayers of graphene or transition metal dichalcogenides (TMDs) whose rotation angle between the two layers assumes a special value, called “magic angle”. In these materials, the flat bands correspond to electronic states distributed over a very large number of atoms (several hundreds or even thousands of atoms) and are very sensitive to small structural distortions such as “heterostrain”. We have shown that their electronic transport properties cannot be described by usual Bloch–Boltzmann theories, because the interband terms of the velocity operator dominate the intraband terms as far as quantum diffusion is concerned. In the case of twisted bilayer graphene, flat bands can induce a magnetic state and other electron–electron correlation effects. The second part focuses on two-dimensional nanomaterials in the presence of local point defects that cause resonant electronic states (vacancies, adsorbed atoms or molecules). We present studies on monolayer graphene, twisted or Bernal bilayer graphene, carbon nanotubes, monolayer and multilayer black phosphorene, and monolayer TMDs. A recent result is the discovery that the selective functionalization of a Bernal bilayer graphene sublattice leads to a metallic or insulating behavior depending on the functionalized sublattice type. This result, which seems to be confirmed by very recent experimental measurements, suggests that functionalization can be a key parameter to control the electronic properties of two-dimensional materials.</div></div>","PeriodicalId":20181,"journal":{"name":"Physica E-low-dimensional Systems & Nanostructures","volume":"175 ","pages":"Article 116362"},"PeriodicalIF":2.9,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145097117","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: 2025-09-25DOI: 10.1016/j.physe.2025.116378
K.V. Jayaprasad, Titu Thomas, Manu Vaishakh, Sheenu Thomas
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 Mn3O4, with strong electronic interactions and thermal responses, remain relatively underexplored for their NLO behavior. In this work, Mn3O4 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 (n2) and thermo-optic coefficient , were determined from the variation of SSPM patterns with laser intensity. Furthermore, a photonic diode based on a cascaded Mn3O4/TiO2 hybrid structure was demonstrated, enabling nonreciprocal light propagation through unidirectional SSPM excitation. These findings highlight Mn3O4 nanoparticles as promising candidates for NLO applications, while the proposed hybrid photonic diode offers potential in integrated optics, optical switching, and telecommunication technologies.
{"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}
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) Zr2B monolayer as an anode material for Li, Na, K, Mg and Ca-ion batteries (LIBs, NIBs, KIBs, MIBs and CIBs). The results indicate that Zr2B 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 Zr2B 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 Zr2B is a strong contender for use in advanced MXene-based anodes and provide valuable implications for future electrode development.
{"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}
Pub Date : 2026-01-01Epub Date: 2025-11-20DOI: 10.1016/j.physe.2025.116419
Pan Liu , Youren Yu , Zihao Sang , Xingqiang Shi
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 Te2Br 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 Te2Br possesses superior mechanical flexibility and ductility, making it a compelling candidate for flexible nanoelectronics. This study underscores the potential of 1D Te2Br as a versatile material for advanced nanodevices.
{"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}
Pub Date : 2026-01-01Epub Date: 2025-11-07DOI: 10.1016/j.physe.2025.116415
Parimal M. Tandel, Debesh R. Roy
A comprehensive density functional theory (DFT) study was performed on the cadmium chalcogenide cluster series (Cd3X3)n (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 (Cd3O3)4 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 (Cd3O3)4 as a robust semiconducting unit and a promising building block for nanoscale semiconducting materials.
采用密度泛函理论（DFT）对镉簇系列（Cd3X3）n （X = O， S, Se, Te; n = 1-4）进行了全面的研究，以阐明含硫元素和簇大小对其结构、电子和光学性质的影响。在所有被研究的物种中，（Cd3O3）4团簇表现出最高的结合能（88.71 eV）、最大的能量增益（7.72 eV）和较大的HOMO-LUMO间隙（3.10 eV），是一个高度稳定的“神奇团簇”。时间相关的DFT计算显示在302.3 nm和420.3 nm处有两个强吸收带，表明其具有光电应用潜力。振动分析通过三次简并的红外主动模式证实了机械和热稳定性。这些结果表明（Cd3O3）4是一种强大的半导体单元，也是纳米级半导体材料的有前途的构建块。
{"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}
Pub Date : 2026-01-01Epub Date: 2025-09-30DOI: 10.1016/j.physe.2025.116384
Khatir Ouail, Samia Ferahtia, Salima Saib, Nadir Bouarissa
Through comprehensive first-principles calculations coupled with Boltzmann transport theory, we systematically investigate the strain-dependent structural, mechanical, electronic, and thermoelectric properties of monolayer ZrX2 (X = S, Se). Our mechanical analysis reveals both materials maintain exceptional stability under biaxial strains ranging from −10 % to +10 %, with ZrS2 exhibiting superior mechanical robustness as evidenced by its higher Young's modulus (73.95 N/m) compared to ZrSe2 (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 ZrS2 and 1.16 eV for ZrSe2. Notably, compressive strain induces dramatic electronic transitions, reducing the band gap progressively until ZrSe2 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 × 1011 W/mK2s for ZrSe2 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 ZrX2 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.
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