Pub Date : 2025-11-24DOI: 10.1016/j.physe.2025.116422
Yande Wang, Fujun Liu
Molybdenum disulfide (MoS2) exhibits electronic properties that are sensitive to morphological variations, making it a compelling candidate for tunable nanoelectronic applications. In this study, we employ first-principles calculations to systematically investigate how changes in MoS2 structure influence its atomic and electronic structure, including crystal configuration, band structure, and density of states. Our results demonstrate that morphological modifications induce significant alterations in electronic properties, offering a deeper understanding of structure-property relationships in MoS2. These theoretical insights not only elucidate the mechanisms behind structure-dependent electronic behavior but also provide a foundation for the rational design of optimized MoS2-based devices. By establishing structure as a critical tuning parameter, this work opens new pathways for advancing MoS2 applications in next-generation nanoelectronics.
{"title":"Structure-driven electronic property modulation in MoS2: Insights from first-principles calculations","authors":"Yande Wang, Fujun Liu","doi":"10.1016/j.physe.2025.116422","DOIUrl":"10.1016/j.physe.2025.116422","url":null,"abstract":"<div><div>Molybdenum disulfide (MoS<sub>2</sub>) exhibits electronic properties that are sensitive to morphological variations, making it a compelling candidate for tunable nanoelectronic applications. In this study, we employ first-principles calculations to systematically investigate how changes in MoS<sub>2</sub> structure influence its atomic and electronic structure, including crystal configuration, band structure, and density of states. Our results demonstrate that morphological modifications induce significant alterations in electronic properties, offering a deeper understanding of structure-property relationships in MoS<sub>2</sub>. These theoretical insights not only elucidate the mechanisms behind structure-dependent electronic behavior but also provide a foundation for the rational design of optimized MoS<sub>2</sub>-based devices. By establishing structure as a critical tuning parameter, this work opens new pathways for advancing MoS<sub>2</sub> applications in next-generation nanoelectronics.</div></div>","PeriodicalId":20181,"journal":{"name":"Physica E-low-dimensional Systems & Nanostructures","volume":"177 ","pages":"Article 116422"},"PeriodicalIF":2.9,"publicationDate":"2025-11-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145600506","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 : 2025-11-24DOI: 10.1016/j.physe.2025.116423
Jolanta Maksymiuk , Izabela A. Wrona , Artur P. Durajski
In this study, we conducted a thorough first-principles investigation of the structural, electronic, and optical properties of monolayer MoS modified via substitutional doping with aluminum atoms. Density functional theory (DFT) in conjunction with the random phase approximation (RPA) was utilized to investigate a comprehensive spectrum of Al concentrations, ranging from 5.5% (MoS1.89Al0.11) to a complete substitution at 50% (MoSAl). This approach was undertaken to elucidate the doping-dependent evolution of optical spectra. The results of this study demonstrate that Al incorporation induces significant lattice distortions and electronic state rearrangements, resulting in a transition from semiconducting to metallic behavior as the doping level increases. The computed frequency-dependent optical functions demonstrate a substantial enhancement in both the real and imaginary components of the dielectric function, as well as in the refractive index, extinction coefficient, and absorption coefficient. In particular, highly doped systems such as MoS1.11Al0.89 and MoSAl exhibit significantly increased absorption in the ultraviolet (UV) range, accompanied by a marked reduction in optical transmittance and enhanced reflectivity. These findings demonstrate that Al-doped MoS monolayers offer highly tunable optoelectronic characteristics and identify MoSAl as a promising candidate for ultraviolet-filtering applications. This work provides theoretical insights that may guide future experimental efforts in designing transparent optoelectronic components, UV-blocking coatings, and photodetectors based on tailored 2D materials.
{"title":"Effect of Al-doping on the optical properties of monolayer MoS2","authors":"Jolanta Maksymiuk , Izabela A. Wrona , Artur P. Durajski","doi":"10.1016/j.physe.2025.116423","DOIUrl":"10.1016/j.physe.2025.116423","url":null,"abstract":"<div><div>In this study, we conducted a thorough first-principles investigation of the structural, electronic, and optical properties of monolayer MoS<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> modified via substitutional doping with aluminum atoms. Density functional theory (DFT) in conjunction with the random phase approximation (RPA) was utilized to investigate a comprehensive spectrum of Al concentrations, ranging from 5.5% (MoS<sub>1.89</sub>Al<sub>0.11</sub>) to a complete substitution at 50% (MoSAl). This approach was undertaken to elucidate the doping-dependent evolution of optical spectra. The results of this study demonstrate that Al incorporation induces significant lattice distortions and electronic state rearrangements, resulting in a transition from semiconducting to metallic behavior as the doping level increases. The computed frequency-dependent optical functions demonstrate a substantial enhancement in both the real and imaginary components of the dielectric function, as well as in the refractive index, extinction coefficient, and absorption coefficient. In particular, highly doped systems such as MoS<sub>1.11</sub>Al<sub>0.89</sub> and MoSAl exhibit significantly increased absorption in the ultraviolet (UV) range, accompanied by a marked reduction in optical transmittance and enhanced reflectivity. These findings demonstrate that Al-doped MoS<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> monolayers offer highly tunable optoelectronic characteristics and identify MoSAl as a promising candidate for ultraviolet-filtering applications. This work provides theoretical insights that may guide future experimental efforts in designing transparent optoelectronic components, UV-blocking coatings, and photodetectors based on tailored 2D materials.</div></div>","PeriodicalId":20181,"journal":{"name":"Physica E-low-dimensional Systems & Nanostructures","volume":"176 ","pages":"Article 116423"},"PeriodicalIF":2.9,"publicationDate":"2025-11-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145615082","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 : 2025-11-23DOI: 10.1016/j.physe.2025.116420
Peng Ye , Yahong Wang , Luming Zhou, Junying Yu, Lin He, Rongli Gao, Chunlin Fu
The PbS quantum dots/MAPbI3 core-shell nanorod array improves the photovoltaic performance by expanding the solar spectral absorption range and optimizing the carrier transport path, but the serious non-radiative recombination restriction efficiency caused by quantum dot/perovskite interface defects breaks through. Ligand modification is an effective post-processing strategy to passivate quantum dot defects. The MA+ and Pb2+ in the halogen ligand can be used as the intrinsic components of the perovskite and form hydrogen bonds with MAPbI3 in situ, the short-chain characteristics eliminate the insulating barrier of the oleic acid ligand and increase the carrier mobility. In this paper, methylammonium iodide (MAI) and lead iodide (PbI2) were used as passivators for the composite interface of nanorod arrays to explore the effects of different ligands on the composite interface, especially on perovskite. The results show that the MAI ligand system improves the interface defects of the infrared quantum dot/perovskite composite more prominently than the PbI2 system. MA+ promotes the order of perovskite crystal orientation, improves the morphology, reduces the trap state, and improves the final photovoltaic conversion efficiency by 36 %. This work provides a new paradigm for the regulation of interface defects in PbS/MAPbI3 composite solar cells through ligand chemical bond coordination strategy.
{"title":"The regulation of interface defects and photovoltaic performances of PbS/MAPbI3 core-shell nanorod arrays by quantum dot ligand","authors":"Peng Ye , Yahong Wang , Luming Zhou, Junying Yu, Lin He, Rongli Gao, Chunlin Fu","doi":"10.1016/j.physe.2025.116420","DOIUrl":"10.1016/j.physe.2025.116420","url":null,"abstract":"<div><div>The PbS quantum dots/MAPbI<sub>3</sub> core-shell nanorod array improves the photovoltaic performance by expanding the solar spectral absorption range and optimizing the carrier transport path, but the serious non-radiative recombination restriction efficiency caused by quantum dot/perovskite interface defects breaks through. Ligand modification is an effective post-processing strategy to passivate quantum dot defects. The MA<sup>+</sup> and Pb<sup>2+</sup> in the halogen ligand can be used as the intrinsic components of the perovskite and form hydrogen bonds with MAPbI<sub>3</sub> in situ, the short-chain characteristics eliminate the insulating barrier of the oleic acid ligand and increase the carrier mobility. In this paper, methylammonium iodide (MAI) and lead iodide (PbI<sub>2</sub>) were used as passivators for the composite interface of nanorod arrays to explore the effects of different ligands on the composite interface, especially on perovskite. The results show that the MAI ligand system improves the interface defects of the infrared quantum dot/perovskite composite more prominently than the PbI<sub>2</sub> system. MA<sup>+</sup> promotes the order of perovskite crystal orientation, improves the morphology, reduces the trap state, and improves the final photovoltaic conversion efficiency by 36 %. This work provides a new paradigm for the regulation of interface defects in PbS/MAPbI<sub>3</sub> composite solar cells through ligand chemical bond coordination strategy.</div></div>","PeriodicalId":20181,"journal":{"name":"Physica E-low-dimensional Systems & Nanostructures","volume":"177 ","pages":"Article 116420"},"PeriodicalIF":2.9,"publicationDate":"2025-11-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145600507","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 : 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":"2025-11-20","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}
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":"2025-11-18","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 : 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":"2025-11-13","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 : 2025-11-13DOI: 10.1016/j.physe.2025.116417
Xiang Huang , Weiye Hou , Jie Zhang , Jiaye Gu , Qin Jin , Hongbo Wu , Zhe Zhang
Goldene, the first experimentally realized free-standing two-dimensional monolayer of elemental gold, exhibits unique dimension-driven effects and outstanding physicochemical properties. However, its environmental stability remains a challenge, and the synergistic effects of defects and mechanical strain on its surface electronics and oxidation behavior have yet to be fully understood. In this work, by jointly considering surface defects and strain effects, we systematically investigated the adsorption and dissociation behavior of oxygen molecules on goldene surfaces using first-principles calculations with advanced machine learning molecular dynamics (MLMD) simulations. On defective goldene, O2 adsorption is strengthened and the dissociation barrier is reduced from 1.81 eV to 0.57 eV. Under tensile strain, adsorption increases nearly linearly, with a further decrease in the barrier that weakens oxidation resistance. Electronic structure analysis reveals that the tensile strain shifts the Au d-band center upward, thereby enhancing the hybridization between O 2p and Au 5d orbitals, which fundamentally promotes O2 activation. In particular, at larger tensile strains (∼5 %), the barrier disappearance enables spontaneous O2 activation on defective goldene surface through synergistic strain-vacancy effects. Our detailed MLMD simulations further validate these findings, demonstrating the O2 dissociation pathway evolution and reaction dynamics in the strained defective system. This work elucidates how vacancy defects and strain synergistically regulate goldene's surface chemistry, advancing microscopic understanding of the physical picture of surface reactivity control in 2D metallic materials and offer valuable guidance for designing stable and highly active 2D metal-based catalysts.
{"title":"Defect-strain synergy tunes Au d-band center and triggers spontaneous O2 activation on goldene","authors":"Xiang Huang , Weiye Hou , Jie Zhang , Jiaye Gu , Qin Jin , Hongbo Wu , Zhe Zhang","doi":"10.1016/j.physe.2025.116417","DOIUrl":"10.1016/j.physe.2025.116417","url":null,"abstract":"<div><div>Goldene, the first experimentally realized free-standing two-dimensional monolayer of elemental gold, exhibits unique dimension-driven effects and outstanding physicochemical properties. However, its environmental stability remains a challenge, and the synergistic effects of defects and mechanical strain on its surface electronics and oxidation behavior have yet to be fully understood. In this work, by jointly considering surface defects and strain effects, we systematically investigated the adsorption and dissociation behavior of oxygen molecules on goldene surfaces using first-principles calculations with advanced machine learning molecular dynamics (MLMD) simulations. On defective goldene, O<sub>2</sub> adsorption is strengthened and the dissociation barrier is reduced from 1.81 eV to 0.57 eV. Under tensile strain, adsorption increases nearly linearly, with a further decrease in the barrier that weakens oxidation resistance. Electronic structure analysis reveals that the tensile strain shifts the Au d-band center upward, thereby enhancing the hybridization between O 2p and Au 5d orbitals, which fundamentally promotes O<sub>2</sub> activation. In particular, at larger tensile strains (∼5 %), the barrier disappearance enables spontaneous O<sub>2</sub> activation on defective goldene surface through synergistic strain-vacancy effects. Our detailed MLMD simulations further validate these findings, demonstrating the O<sub>2</sub> dissociation pathway evolution and reaction dynamics in the strained defective system. This work elucidates how vacancy defects and strain synergistically regulate goldene's surface chemistry, advancing microscopic understanding of the physical picture of surface reactivity control in 2D metallic materials and offer valuable guidance for designing stable and highly active 2D metal-based catalysts.</div></div>","PeriodicalId":20181,"journal":{"name":"Physica E-low-dimensional Systems & Nanostructures","volume":"176 ","pages":"Article 116417"},"PeriodicalIF":2.9,"publicationDate":"2025-11-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145569532","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 : 2025-11-08DOI: 10.1016/j.physe.2025.116416
Carlos Magno O. Pereira, Frankbelson dos S. Azevedo, Edilberto O. Silva
We investigate the influence of rotation on the Fermi energy, magnetization, and persistent current in two-dimensional quantum rings. Using the Tan-Inkson confinement potential and incorporating rotational effects through a non-inertial coupling, we derive analytical expressions for the energy levels and examine the modifications induced by rotation. We then numerically explore how variations in angular velocity affect the Fermi energy, magnetization, and persistent current. Our results show that rotation has a significant impact on these physical properties, underscoring the importance of considering rotational effects in quantum ring systems. This suggests that rotation could serve as a control parameter in the development of new mesoscopic devices, without the need for additional fields or geometric modifications.
{"title":"Exact treatment of rotation-induced modifications in two-dimensional quantum rings","authors":"Carlos Magno O. Pereira, Frankbelson dos S. Azevedo, Edilberto O. Silva","doi":"10.1016/j.physe.2025.116416","DOIUrl":"10.1016/j.physe.2025.116416","url":null,"abstract":"<div><div>We investigate the influence of rotation on the Fermi energy, magnetization, and persistent current in two-dimensional quantum rings. Using the Tan-Inkson confinement potential and incorporating rotational effects through a non-inertial coupling, we derive analytical expressions for the energy levels and examine the modifications induced by rotation. We then numerically explore how variations in angular velocity affect the Fermi energy, magnetization, and persistent current. Our results show that rotation has a significant impact on these physical properties, underscoring the importance of considering rotational effects in quantum ring systems. This suggests that rotation could serve as a control parameter in the development of new mesoscopic devices, without the need for additional fields or geometric modifications.</div></div>","PeriodicalId":20181,"journal":{"name":"Physica E-low-dimensional Systems & Nanostructures","volume":"176 ","pages":"Article 116416"},"PeriodicalIF":2.9,"publicationDate":"2025-11-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145518054","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 : 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":"2025-11-07","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 : 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.
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