Pub Date : 2026-03-01Epub Date: 2025-12-29DOI: 10.1016/j.micrna.2025.208547
Nusiba M.M. Alshik , Ebraheem Abdu Musad Saleh , Kakul Husain , Muhammad Irfan , M.M. Moharam , Asmaa F. Kassem , Ismail Hassan , Raed H. Althomali , Nusrat Shaheen , Sana Ullah Asif
The multifunctional La2X3Sb8 (X = Mn, Fe) skutterudites can be significantly enhanced strategic compositional tuning. We employ density functional theory (DFT) with Coulomb correction to investigate the structural, electronic, optical, thermoelectric, and magnetic properties of doped systems. Our calculations reveal transition metals introduce localized d-states near the Fermi level ranging from 1.1 to 1.8 eV and increase in the density of states. These electronic modifications result in electrical conductivity and strong phonon scattering to thermoelectric figure of merit (ZT ≈ 0.9 at 700 K) for Fe-doped compositions. The dielectric function exhibits a redshifted into broadening the optical absorption enhanced photovoltaic and optoelectronic applications. The piezoelectric also demonstrates a notable 20 % increase in the e33 coefficient due to lattice distortion and symmetry breaking at the Mn/Fe confirms strong hybridization between transition metal d orbitals, enhanced charge transport and optical activity. These synergistic improvements in electronic, vibrational, and electromechanical properties La2X3Sb8 for integrated thermoelectric energy harvesting, infrared photodetection, and spintronic applications. Our findings highlight doping in skutterudites enable multifunctional performance across energy conversion, sensing, technologies.
{"title":"High-performance multifunctional La2X3Sb8 (X = Mn, Fe) skutterudites for energy harvesting and optoelectronic applications","authors":"Nusiba M.M. Alshik , Ebraheem Abdu Musad Saleh , Kakul Husain , Muhammad Irfan , M.M. Moharam , Asmaa F. Kassem , Ismail Hassan , Raed H. Althomali , Nusrat Shaheen , Sana Ullah Asif","doi":"10.1016/j.micrna.2025.208547","DOIUrl":"10.1016/j.micrna.2025.208547","url":null,"abstract":"<div><div>The multifunctional La<sub>2</sub>X<sub>3</sub>Sb<sub>8</sub> (X = Mn, Fe) skutterudites can be significantly enhanced strategic compositional tuning. We employ density functional theory (DFT) with Coulomb correction to investigate the structural, electronic, optical, thermoelectric, and magnetic properties of doped systems. Our calculations reveal transition metals introduce localized d-states near the Fermi level ranging from 1.1 to 1.8 eV and increase in the density of states. These electronic modifications result in electrical conductivity and strong phonon scattering to thermoelectric figure of merit (ZT ≈ 0.9 at 700 K) for Fe-doped compositions. The dielectric function exhibits a redshifted into broadening the optical absorption enhanced photovoltaic and optoelectronic applications. The piezoelectric also demonstrates a notable 20 % increase in the e<sub>33</sub> coefficient due to lattice distortion and symmetry breaking at the Mn/Fe confirms strong hybridization between transition metal d orbitals, enhanced charge transport and optical activity. These synergistic improvements in electronic, vibrational, and electromechanical properties La<sub>2</sub>X<sub>3</sub>Sb<sub>8</sub> for integrated thermoelectric energy harvesting, infrared photodetection, and spintronic applications. Our findings highlight doping in skutterudites enable multifunctional performance across energy conversion, sensing, technologies.</div></div>","PeriodicalId":100923,"journal":{"name":"Micro and Nanostructures","volume":"211 ","pages":"Article 208547"},"PeriodicalIF":3.0,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145884785","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Monolayer gallium nitride (GaN) has emerged as a highly promising material for nanoelectronic and nanoelectromechanical systems (NEMS) due to its exceptional electronic, optical, and mechanical properties; however, its mechanical reliability is strongly affected by intrinsic lattice defects and polycrystalline microstructure, which are inevitable in experimentally synthesized films and critically undermine performance. In this work, large-scale classical molecular dynamics (MD) simulations are used to systematically investigate the tensile behavior and fracture mechanisms of monolayer GaN, focusing on the effects of grain size, point vacancies, strain rate, and temperature. Polycrystalline GaN exhibits a clear inverse pseudo–Hall–Petch trend, where both tensile strength and elastic modulus increase as the grain size increases from 2 to 35 nm. For the smallest grains, the tensile strength reaches only ∼24 % of that of pristine single-crystalline GaN because grain boundaries act as defect-rich stress concentrators and early crack-nucleation sites. Point vacancies further amplify mechanical degradation: the introduction of just 1 % vacancies reduces the elastic modulus and tensile strength by ∼18 % and ∼47 %, respectively, due to local lattice instability and stress localization. Ga vacancies create larger voids and pronounced lattice distortion, promoting premature bond rupture and a severe reduction in tensile strength, whereas N vacancies primarily decrease the elastic modulus as their higher charge density and stronger Ga–N ionic character weaken bond stiffness and increase lattice deformability. The deformation profiles, radial distribution function, and potential energy per atom are also calculated to support the interpretation of fracture properties. Temperature also significantly affects the mechanical response. As the temperature increases from 100 K to 700 K, the elastic modulus and tensile strength decrease by ∼4 % and ∼35 %, respectively, because enhanced atomic vibrations weaken bond stiffness and reduce the strain energy required for fracture. Pristine monolayer GaN further exhibits strong mechanical anisotropy: the armchair orientation shows higher strain-rate sensitivity due to direct bond stretching along the loading axis, while the zigzag direction accommodates deformation mainly through bond-angle adjustments, resulting in weaker rate dependence. These findings offer essential atomic-level insights that enhance the fundamental understanding and predictive design of mechanically resilient monolayer GaN, facilitating its reliable integration into next-generation nanoelectronic and NEMS applications.
{"title":"Atomistic insights into grain size and vacancy effects on the mechanical behavior of monolayer GaN","authors":"Arman Hossain , A.S.M. Jannatul Islam , Durjoy Sarkar Dhrubo , Md. Mehidi Hassan","doi":"10.1016/j.micrna.2025.208531","DOIUrl":"10.1016/j.micrna.2025.208531","url":null,"abstract":"<div><div>Monolayer gallium nitride (GaN) has emerged as a highly promising material for nanoelectronic and nanoelectromechanical systems (NEMS) due to its exceptional electronic, optical, and mechanical properties; however, its mechanical reliability is strongly affected by intrinsic lattice defects and polycrystalline microstructure, which are inevitable in experimentally synthesized films and critically undermine performance. In this work, large-scale classical molecular dynamics (MD) simulations are used to systematically investigate the tensile behavior and fracture mechanisms of monolayer GaN, focusing on the effects of grain size, point vacancies, strain rate, and temperature. Polycrystalline GaN exhibits a clear inverse pseudo–Hall–Petch trend, where both tensile strength and elastic modulus increase as the grain size increases from 2 to 35 nm. For the smallest grains, the tensile strength reaches only ∼24 % of that of pristine single-crystalline GaN because grain boundaries act as defect-rich stress concentrators and early crack-nucleation sites. Point vacancies further amplify mechanical degradation: the introduction of just 1 % vacancies reduces the elastic modulus and tensile strength by ∼18 % and ∼47 %, respectively, due to local lattice instability and stress localization. Ga vacancies create larger voids and pronounced lattice distortion, promoting premature bond rupture and a severe reduction in tensile strength, whereas N vacancies primarily decrease the elastic modulus as their higher charge density and stronger Ga–N ionic character weaken bond stiffness and increase lattice deformability. The deformation profiles, radial distribution function, and potential energy per atom are also calculated to support the interpretation of fracture properties. Temperature also significantly affects the mechanical response. As the temperature increases from 100 K to 700 K, the elastic modulus and tensile strength decrease by ∼4 % and ∼35 %, respectively, because enhanced atomic vibrations weaken bond stiffness and reduce the strain energy required for fracture. Pristine monolayer GaN further exhibits strong mechanical anisotropy: the armchair orientation shows higher strain-rate sensitivity due to direct bond stretching along the loading axis, while the zigzag direction accommodates deformation mainly through bond-angle adjustments, resulting in weaker rate dependence. These findings offer essential atomic-level insights that enhance the fundamental understanding and predictive design of mechanically resilient monolayer GaN, facilitating its reliable integration into next-generation nanoelectronic and NEMS applications.</div></div>","PeriodicalId":100923,"journal":{"name":"Micro and Nanostructures","volume":"211 ","pages":"Article 208531"},"PeriodicalIF":3.0,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145841733","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-03-01Epub Date: 2025-12-12DOI: 10.1016/j.micrna.2025.208519
Kexin Ren, Zhiyuan Liu, Haicheng Cao, Tingang Liu, Zixian Jiang, Mingtao Nong, Zuojian Pan, Yi Lu, Xiaohang Li (Member,Ieee)
Far-ultraviolet-C (Far-UVC) AlGaN-based light-emitting diodes (LEDs) are promising candidates for in-vivo disinfection due to their germicidal efficacy and minimal harm to human tissue. However, their widespread application is limited by low efficiency. This work systematically investigates the impact of aluminum composition in the quantum barriers (QBs) and hole injection layer (HIL) on device performance through numerical simulations. A non-monotonic trend of internal quantum efficiency (IQE) dependent on Al content in the QBs is observed. Initially, IQE improves as QB Al content increases due to enhanced carrier confinement, then declines because of increased electron leakage, and subsequently rises again at higher Al compositions where electron overflow is suppressed. This behavior highlights the critical role of QB composition in carrier transport. In addition, the influence of HIL Al composition on wall-plug efficiency (WPE) is examined. The WPE exhibits a peak with Al0.9Ga0.1N HIL, attributed to a trade-off between hole injection barriers at the p-GaN/HIL and HIL/EBL interfaces. These findings offer valuable insights for the design of high-efficiency far-UVC LEDs and provide guidance for their implementation in disinfection technologies.
远紫外- c （Far-UVC）海藻基发光二极管（led）由于其杀菌效果和对人体组织的危害最小而成为体内消毒的有希望的候选者。然而，效率低限制了它们的广泛应用。本文通过数值模拟系统地研究了量子势垒（qb）和空穴注入层（HIL）中铝成分对器件性能的影响。观察到qb中Al含量对内量子效率（IQE）的非单调变化趋势。最初，IQE随着QB Al含量的增加而提高，这是由于载流子约束的增强，然后由于电子泄漏的增加而下降，随后在高Al成分下，电子溢出被抑制，IQE再次上升。这种行为突出了QB组成在载流子运输中的关键作用。此外，还考察了HIL Al成分对壁塞效率（WPE）的影响。由于p-GaN/HIL和HIL/EBL界面的空穴注入势垒之间的权衡，WPE在Al0.9Ga0.1N HIL时出现峰值。这些发现为高效远紫外线led的设计提供了有价值的见解，并为其在消毒技术中的实施提供了指导。
{"title":"Structural strategies for high-efficiency AlGaN-based Far-UVC LEDs","authors":"Kexin Ren, Zhiyuan Liu, Haicheng Cao, Tingang Liu, Zixian Jiang, Mingtao Nong, Zuojian Pan, Yi Lu, Xiaohang Li (Member,Ieee)","doi":"10.1016/j.micrna.2025.208519","DOIUrl":"10.1016/j.micrna.2025.208519","url":null,"abstract":"<div><div>Far-ultraviolet-C (Far-UVC) AlGaN-based light-emitting diodes (LEDs) are promising candidates for in-vivo disinfection due to their germicidal efficacy and minimal harm to human tissue. However, their widespread application is limited by low efficiency. This work systematically investigates the impact of aluminum composition in the quantum barriers (QBs) and hole injection layer (HIL) on device performance through numerical simulations. A non-monotonic trend of internal quantum efficiency (IQE) dependent on Al content in the QBs is observed. Initially, IQE improves as QB Al content increases due to enhanced carrier confinement, then declines because of increased electron leakage, and subsequently rises again at higher Al compositions where electron overflow is suppressed. This behavior highlights the critical role of QB composition in carrier transport. In addition, the influence of HIL Al composition on wall-plug efficiency (WPE) is examined. The WPE exhibits a peak with Al<sub>0.9</sub>Ga<sub>0.1</sub>N HIL, attributed to a trade-off between hole injection barriers at the p-GaN/HIL and HIL/EBL interfaces. These findings offer valuable insights for the design of high-efficiency far-UVC LEDs and provide guidance for their implementation in disinfection technologies.</div></div>","PeriodicalId":100923,"journal":{"name":"Micro and Nanostructures","volume":"211 ","pages":"Article 208519"},"PeriodicalIF":3.0,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145799778","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-03-01Epub Date: 2025-12-25DOI: 10.1016/j.micrna.2025.208538
Yihua He , Xin Liu , Guangjun Yu , Chi Liu , Tao Shen
This study employs density functional theory to investigate the adsorption properties of five toxic gases (CO, C2H2, CH4, NO2, NH3) on the surface of Ti2CO2 modified by transition metal Cun (n = 1–3) clusters. The optimal modification sites for Cun-Ti2CO2 clusters with n = 1, 2, and 3 were identified. Molecular dynamics simulations further confirmed the thermodynamic stability of the modified systems, with the binding energy reaching −3.698 eV when the cluster's atom count reached three. Based on this, the adsorption properties of five gases at optimal modification sites were systematically analyzed, including parameters such as adsorption distance, adsorption energy, charge transfer, density of states and work function sensitivity. Additionally, the changes in the system with the highest adsorption energy (Cu3–Ti2CO2/NH3) were investigated after applying biaxial strain. Results indicate that all systems modified with Cun clusters exhibit significantly enhanced adsorption performance and spontaneous adsorption stability; specifically, Cu1–Ti2CO2 shows 9.6 % sensitivity to NH3, while Cu2–Ti2CO2 reaches 9.1 % sensitivity to C2H2. Cu3–Ti2CO2 is considered a promising NH3 gas-sensitive material based on the parameters obtained. Notably, the Cu1–Ti2CO2 system exhibited an excellent recovery time of 12.6 s for NO2 at 498 K, demonstrating rapid response potential. This work elucidates the influence of copper atom number in the Cun-Ti2CO2 system on adsorption performance and electronic properties for toxic gases, providing a theoretical basis for their detection and removal.
{"title":"Adsorption properties of hazardous gases on Ti2CO2-MXenes modified by Cun (n=1–3) clusters: A DFT study","authors":"Yihua He , Xin Liu , Guangjun Yu , Chi Liu , Tao Shen","doi":"10.1016/j.micrna.2025.208538","DOIUrl":"10.1016/j.micrna.2025.208538","url":null,"abstract":"<div><div>This study employs density functional theory to investigate the adsorption properties of five toxic gases (CO, C<sub>2</sub>H<sub>2</sub>, CH<sub>4</sub>, NO<sub>2</sub>, NH<sub>3</sub>) on the surface of Ti<sub>2</sub>CO<sub>2</sub> modified by transition metal Cu<sub>n</sub> (n = 1–3) clusters. The optimal modification sites for Cu<sub>n</sub>-Ti<sub>2</sub>CO<sub>2</sub> clusters with n = 1, 2, and 3 were identified. Molecular dynamics simulations further confirmed the thermodynamic stability of the modified systems, with the binding energy reaching −3.698 eV when the cluster's atom count reached three. Based on this, the adsorption properties of five gases at optimal modification sites were systematically analyzed, including parameters such as adsorption distance, adsorption energy, charge transfer, density of states and work function sensitivity. Additionally, the changes in the system with the highest adsorption energy (Cu<sub>3</sub>–Ti<sub>2</sub>CO<sub>2</sub>/NH<sub>3</sub>) were investigated after applying biaxial strain. Results indicate that all systems modified with Cu<sub>n</sub> clusters exhibit significantly enhanced adsorption performance and spontaneous adsorption stability; specifically, Cu<sub>1</sub>–Ti<sub>2</sub>CO<sub>2</sub> shows 9.6 % sensitivity to NH<sub>3</sub>, while Cu<sub>2</sub>–Ti<sub>2</sub>CO<sub>2</sub> reaches 9.1 % sensitivity to C<sub>2</sub>H<sub>2</sub>. Cu<sub>3</sub>–Ti<sub>2</sub>CO<sub>2</sub> is considered a promising NH<sub>3</sub> gas-sensitive material based on the parameters obtained. Notably, the Cu<sub>1</sub>–Ti<sub>2</sub>CO<sub>2</sub> system exhibited an excellent recovery time of 12.6 s for NO<sub>2</sub> at 498 K, demonstrating rapid response potential. This work elucidates the influence of copper atom number in the Cu<sub>n</sub>-Ti<sub>2</sub>CO<sub>2</sub> system on adsorption performance and electronic properties for toxic gases, providing a theoretical basis for their detection and removal.</div></div>","PeriodicalId":100923,"journal":{"name":"Micro and Nanostructures","volume":"211 ","pages":"Article 208538"},"PeriodicalIF":3.0,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145841727","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-03-01Epub Date: 2026-01-04DOI: 10.1016/j.micrna.2026.208561
K. Hasanirokh , A. Naifar
In this article, we introduce a tunable core–multishell nanostructure (ZnTe/CdSe/CdS/CdSe/ZnSe) whose architecture can be adjusted through shell thicknesses and the surrounding oxidative environment (SiO2 and HfO2). By jointly exploiting quantum confinement and dielectric non-uniformity at the interfaces, the proposed model enables effective control of optical nonlinear characteristics, opening pathways toward tailoring nonlinear responses that remain challenging for existing optoelectronic designs. The numerical work is carried out under the approximated mass framework by unraveling the 3-D Schrödinger equation in the presence of an oxide coating. After obtaining the wavefunctions and their corresponding energies, the dipole matrix element is quantitatively analyzed in response to various structural and dielectric modifications. Based on the compact density method, our computational findings revealed that the eigenfrequencies for both real and imaginary parts associated to the effective complex dielectric function are primarily governed by the oxidative layer attributes and spatial decesive metrics. In addition, selecting HfO2 to encapsulate the nanostructure reduces the occurrence of undesirable photobleaching in the absorption spectrum until the incident illumination reaches nearly 0.6 MW/cm2. Leveraging the dimension-, configuration-, capping composition-, and permittivity-modulated spectral aspects, our model provides a conceptual framework that can assist in the rational design of more advanced light–matter interaction systems.
{"title":"Mapping the synergistic effect of shape attributes and oxidative coating on the effective complex dielectric function in core-multishell quantum dots","authors":"K. Hasanirokh , A. Naifar","doi":"10.1016/j.micrna.2026.208561","DOIUrl":"10.1016/j.micrna.2026.208561","url":null,"abstract":"<div><div>In this article, we introduce a tunable core–multishell nanostructure (ZnTe/CdSe/CdS/CdSe/ZnSe) whose architecture can be adjusted through shell thicknesses and the surrounding oxidative environment (SiO<sub>2</sub> and HfO<sub>2</sub>). By jointly exploiting quantum confinement and dielectric non-uniformity at the interfaces, the proposed model enables effective control of optical nonlinear characteristics, opening pathways toward tailoring nonlinear responses that remain challenging for existing optoelectronic designs. The numerical work is carried out under the approximated mass framework by unraveling the 3-D Schrödinger equation in the presence of an oxide coating. After obtaining the wavefunctions and their corresponding energies, the dipole matrix element is quantitatively analyzed in response to various structural and dielectric modifications. Based on the compact density method, our computational findings revealed that the eigenfrequencies for both real and imaginary parts associated to the effective complex dielectric function are primarily governed by the oxidative layer attributes and spatial decesive metrics. In addition, selecting HfO<sub>2</sub> to encapsulate the nanostructure reduces the occurrence of undesirable photobleaching in the absorption spectrum until the incident illumination reaches nearly 0.6 MW/cm<sup>2</sup>. Leveraging the dimension-, configuration-, capping composition-, and permittivity-modulated spectral aspects, our model provides a conceptual framework that can assist in the rational design of more advanced light–matter interaction systems.</div></div>","PeriodicalId":100923,"journal":{"name":"Micro and Nanostructures","volume":"211 ","pages":"Article 208561"},"PeriodicalIF":3.0,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145939149","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
This work presents a Recessed-Gate high-k junctionless nanowire ferroelectric FET (Re-G-HCJNFe FET, HfO2 gate stack) and benchmark it against a conventional HCJNFe across 200–500 K, showing consistent improvements in analog parameters, and noise parameters. At 300 K, Re-G-HCJNFe lowers the subthreshold slope by ~ 6.4 % and DIBL by ~ 8.9 %, suppresses IOFF by ∼5 orders of magnitude, and boosts ION/IOFF from ∼4.2 × 104 to ∼1.3 × 108; analog performance strengthens as the transconductance generation function (TGF) rises alongside favourable early voltage (VEA) and intrinsic gain (Av) trends. These benefits persist at elevated temperature e.g., at 500 K the subthreshold swing relief remains substantial and the minimum noise figure at 1 THz is reduced by ∼16 % at 300 K, and ∼39 % at 200 K, consistent with negligible gate-leakage current and superior short-channel control. Collectively, the Re-G architecture with high-k/ferroelectric gating makes Re-G-HCJNFe FET to a temperature-robust, low-noise, low-standby-power device suitable for high-temperature mixed-signal blocks (e.g., current mirrors, buffers), low-noise RF, and energy-efficient digital logic. Compact-model development capturing electrostatic parameter with ferroelectric effects, and system-level benchmarking against scaled GAA references in complete analog/RF and low-power digital paths.
{"title":"A wide temperature benchmark of the Re-G-HCJNFe FET for noise reduction in low-power analog integration","authors":"Alok Kumar , Abhay Pratap Singh , Abhinav Gupta , Tarun Kumar Gupta","doi":"10.1016/j.micrna.2026.208565","DOIUrl":"10.1016/j.micrna.2026.208565","url":null,"abstract":"<div><div>This work presents a Recessed-Gate high-k junctionless nanowire ferroelectric FET (Re-G-HCJNFe FET, HfO<sub>2</sub> gate stack) and benchmark it against a conventional HCJNFe across 200–500 K, showing consistent improvements in analog parameters, and noise parameters. At 300 K, Re-G-HCJNFe lowers the subthreshold slope by ~ 6.4 % and DIBL by ~ 8.9 %, suppresses I<sub>OFF</sub> by ∼5 orders of magnitude, and boosts I<sub>ON</sub>/I<sub>OFF</sub> from ∼4.2 × 10<sup>4</sup> to ∼1.3 × 10<sup>8</sup>; analog performance strengthens as the transconductance generation function (TGF) rises alongside favourable early voltage (V<sub>EA</sub>) and intrinsic gain (A<sub>v</sub>) trends. These benefits persist at elevated temperature e.g., at 500 K the subthreshold swing relief remains substantial and the minimum noise figure at 1 THz is reduced by ∼16 % at 300 K, and ∼39 % at 200 K, consistent with negligible gate-leakage current and superior short-channel control. Collectively, the Re-G architecture with high-k/ferroelectric gating makes Re-G-HCJNFe FET to a temperature-robust, low-noise, low-standby-power device suitable for high-temperature mixed-signal blocks (e.g., current mirrors, buffers), low-noise RF, and energy-efficient digital logic. Compact-model development capturing electrostatic parameter with ferroelectric effects, and system-level benchmarking against scaled GAA references in complete analog/RF and low-power digital paths.</div></div>","PeriodicalId":100923,"journal":{"name":"Micro and Nanostructures","volume":"211 ","pages":"Article 208565"},"PeriodicalIF":3.0,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145939146","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-03-01Epub Date: 2025-12-26DOI: 10.1016/j.micrna.2025.208543
Jia-Qi Li, You Xie, Yan Chen, Jia-Hao Wang, Yi-An Liu, Li-Mei Hao, Tao Zhang
In this work, first-principles calculations were employed to systematically investigate the strain-modulated electronic structures, optical absorption, and photovoltaic performance of novel BP/XSi2N2P2van der Waals heterostructures (vdWHs) composed of boron phosphide (BP) and XSi2N2P2 (X = W/Mo) with two stacking configurations (a1, a2) under biaxial strains (−2 % compressive to 8 % tensile). Our results reveal that the stacking configuration dictates the bandgap nature of the vdWHs while preserving a favorable type-II band alignment across all strain conditions. The BP/XSi2N2P2-a1 has indirect bandgaps (0.67 eV for Mo, 0.74 eV for W), whereas a2 has direct bandgaps (0.96 eV for Mo, 1.21 eV for W), which are beneficial for light-to-electricity conversion. All BP/XSi2N2P2 vdWHs exhibit broad, intense ultraviolet–visible absorption; tensile strain induces redshift and enhanced ultraviolet absorption. Notably, under 2 % tensile strain, the BP/WSi2N2P2-a2 vdWH achieves ultrahigh power conversion efficiency (PCE) of 25.61 %, while the BP/MoSi2N2P2-a2 vdWH reaches a PCE of 20.18 %; this superior performance stems from optimized band alignment and a strengthened built-in electric field. Collectively, these findings lay a physical basis for BP/XSi2N2P2 vdWHs in optoelectronics and guide high-efficiency two-dimensional energy device design, highlighting stacking-strain synergy.
{"title":"First-principles study on biaxial strain-regulated photovoltaic performance of BP/XSi2N2P2 (X=W/Mo) heterostructures with distinct stacking configurations","authors":"Jia-Qi Li, You Xie, Yan Chen, Jia-Hao Wang, Yi-An Liu, Li-Mei Hao, Tao Zhang","doi":"10.1016/j.micrna.2025.208543","DOIUrl":"10.1016/j.micrna.2025.208543","url":null,"abstract":"<div><div>In this work, first-principles calculations were employed to systematically investigate the strain-modulated electronic structures, optical absorption, and photovoltaic performance of novel BP/XSi<sub>2</sub>N<sub>2</sub>P<sub>2</sub>van der Waals heterostructures (vdWHs) composed of boron phosphide (BP) and XSi<sub>2</sub>N<sub>2</sub>P<sub>2</sub> (X = W/Mo) with two stacking configurations (a<sub>1</sub>, a<sub>2</sub>) under biaxial strains (−2 % compressive to 8 % tensile). Our results reveal that the stacking configuration dictates the bandgap nature of the vdWHs while preserving a favorable type-II band alignment across all strain conditions. The BP/XSi<sub>2</sub>N<sub>2</sub>P<sub>2</sub>-a<sub>1</sub> has indirect bandgaps (0.67 eV for Mo, 0.74 eV for W), whereas a<sub>2</sub> has direct bandgaps (0.96 eV for Mo, 1.21 eV for W), which are beneficial for light-to-electricity conversion. All BP/XSi<sub>2</sub>N<sub>2</sub>P<sub>2</sub> vdWHs exhibit broad, intense ultraviolet–visible absorption; tensile strain induces redshift and enhanced ultraviolet absorption. Notably, under 2 % tensile strain, the BP/WSi<sub>2</sub>N<sub>2</sub>P<sub>2</sub>-a<sub>2</sub> vdWH achieves ultrahigh power conversion efficiency (PCE) of 25.61 %, while the BP/MoSi<sub>2</sub>N<sub>2</sub>P<sub>2</sub>-a<sub>2</sub> vdWH reaches a PCE of 20.18 %; this superior performance stems from optimized band alignment and a strengthened built-in electric field. Collectively, these findings lay a physical basis for BP/XSi<sub>2</sub>N<sub>2</sub>P<sub>2</sub> vdWHs in optoelectronics and guide high-efficiency two-dimensional energy device design, highlighting stacking-strain synergy.</div></div>","PeriodicalId":100923,"journal":{"name":"Micro and Nanostructures","volume":"211 ","pages":"Article 208543"},"PeriodicalIF":3.0,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145884782","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
InAs/AlSb superlattices have demonstrated great potential for developing mid-infrared optoelectronic devices, however, there has been a limited amount of research dedicated to investigating their interfaces. In this work, the interfaces of InAs/AlSb superlattices grown by molecular beam epitaxy are investigated by scanning transmission electron microscopy and electron energy loss spectroscopy. The results clearly identify residual Sb atoms in InAs sublayers and intermixing at the interfaces. First-principles calculations suggest that the incorporation of a limited amount of Sb into the InAs sublayers may facilitate strain balance without significantly affecting the band alignment of the InAs/AlSb superlattices. The intermixing interface offers a trade-off between AlAs- and InSb-type interfaces for achieving strain balance, and it has the potential to alter the electronic structure of the superlattices, particularly for samples with very short periods.
{"title":"Investigation on the interfacial effects of InAs/AlSb superlattices","authors":"Heping An , Rui Xu , Peng Wu , Wenyan Zhao , Chunhui Zhu , Lianqing Zhu","doi":"10.1016/j.micrna.2025.208536","DOIUrl":"10.1016/j.micrna.2025.208536","url":null,"abstract":"<div><div>InAs/AlSb superlattices have demonstrated great potential for developing mid-infrared optoelectronic devices, however, there has been a limited amount of research dedicated to investigating their interfaces. In this work, the interfaces of InAs/AlSb superlattices grown by molecular beam epitaxy are investigated by scanning transmission electron microscopy and electron energy loss spectroscopy. The results clearly identify residual Sb atoms in InAs sublayers and intermixing at the interfaces. First-principles calculations suggest that the incorporation of a limited amount of Sb into the InAs sublayers may facilitate strain balance without significantly affecting the band alignment of the InAs/AlSb superlattices. The intermixing interface offers a trade-off between AlAs- and InSb-type interfaces for achieving strain balance, and it has the potential to alter the electronic structure of the superlattices, particularly for samples with very short periods.</div></div>","PeriodicalId":100923,"journal":{"name":"Micro and Nanostructures","volume":"211 ","pages":"Article 208536"},"PeriodicalIF":3.0,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145841732","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-03-01Epub Date: 2025-12-31DOI: 10.1016/j.micrna.2025.208532
Mopholosi Raymond Monnaatsheko, Moletlanyi Tshipa, Zibo Goabaone Keolopile
In this work, the effects of temperature and hydrostatic pressure on the optical absorption coefficients (ACs) of a cylindrical quantum wire with intrinsic inverse parabolic potential were theoretically investigated in the absence and presence of magnetic field. The analytical values of absorption coefficients were obtained using the density compact matrix and iterative methods within the effective mass approximation. The results demonstrated that the absorption coefficient peaks exhibit a blueshift as the temperature increases. Additionally, AC peaks experience a redshift with an increase in the hydrostatic pressure and inverse parabolic potential. Application of the magnetic field causes a redshift or blueshift of the absorption coefficient peaks depending on the orientation of angular momentum of the states involved. Increase in incident intensity of the electromagnetic radiation reduces the magnitude of the AC peaks.
{"title":"Effects of temperature and hydrostatic pressure on the optical absorption coefficients of a GaAs cylindrical quantum wire with intrinsic inverse parabolic potential in the presence of a magnetic field","authors":"Mopholosi Raymond Monnaatsheko, Moletlanyi Tshipa, Zibo Goabaone Keolopile","doi":"10.1016/j.micrna.2025.208532","DOIUrl":"10.1016/j.micrna.2025.208532","url":null,"abstract":"<div><div>In this work, the effects of temperature and hydrostatic pressure on the optical absorption coefficients (ACs) of a <span><math><mrow><mi>G</mi><mi>a</mi><mi>A</mi><mi>s</mi></mrow></math></span> cylindrical quantum wire <span><math><mrow><mo>(</mo><mi>C</mi><mi>Q</mi><mi>W</mi><mo>)</mo></mrow></math></span> with intrinsic inverse parabolic potential were theoretically investigated in the absence and presence of magnetic field. The analytical values of absorption coefficients were obtained using the density compact matrix and iterative methods within the effective mass approximation. The results demonstrated that the absorption coefficient peaks exhibit a blueshift as the temperature increases. Additionally, AC peaks experience a redshift with an increase in the hydrostatic pressure and inverse parabolic potential. Application of the magnetic field causes a redshift or blueshift of the absorption coefficient peaks depending on the orientation of angular momentum of the states involved. Increase in incident intensity of the electromagnetic radiation reduces the magnitude of the AC peaks.</div></div>","PeriodicalId":100923,"journal":{"name":"Micro and Nanostructures","volume":"211 ","pages":"Article 208532"},"PeriodicalIF":3.0,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145884789","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-03-01Epub Date: 2025-12-10DOI: 10.1016/j.micrna.2025.208521
Cuiping Jia , Xinyu Liu , Jun Zhang , Yimo Wang , Chaoran Guo , Shukang Liu , Yanghai Sun , Shengqiang Luo
Ag-loaded In2O3 (Ag/In2O3) nanofibers composites were fabricated via a one-step electrospinning method, and characterized by various means. Meanwhile, the ethanol gas-sensing performance was investigated in detail. Results show that the as-prepared Ag/In2O3 nanofibers composites exhibited a mesoporous structure with a large specific surface area (SSA). Among the synthesized samples, the 6.0 mol% Ag/In2O3 nanofibers achieved optimal ethanol response (response value = 134) to 100 ppm at 160 °C, which was 7.8 times that of pure In2O3 nanofibers (response value = 17). The response time and recovery time are 17 s and 36 s respectively. It also demonstrated good stability and selectivity for ethanol, the capability to detect ultra-low ethanol concentrations down to 10 ppb. The improvement gas sensitivity performance of Ag/In2O3 sensors can be attributed to the Schottky barrier formed at the Ag/In2O3 interface and the catalytic effect of silver.
{"title":"Enhanced ethanol gas-sensing performance of Ag-modified In2O3 nanofibers fabricated via electrospinning","authors":"Cuiping Jia , Xinyu Liu , Jun Zhang , Yimo Wang , Chaoran Guo , Shukang Liu , Yanghai Sun , Shengqiang Luo","doi":"10.1016/j.micrna.2025.208521","DOIUrl":"10.1016/j.micrna.2025.208521","url":null,"abstract":"<div><div>Ag-loaded In<sub>2</sub>O<sub>3</sub> (Ag/In<sub>2</sub>O<sub>3</sub>) nanofibers composites were fabricated via a one-step electrospinning method, and characterized by various means. Meanwhile, the ethanol gas-sensing performance was investigated in detail. Results show that the as-prepared Ag/In<sub>2</sub>O<sub>3</sub> nanofibers composites exhibited a mesoporous structure with a large specific surface area (SSA). Among the synthesized samples, the 6.0 mol% Ag/In<sub>2</sub>O<sub>3</sub> nanofibers achieved optimal ethanol response (response value = 134) to 100 ppm at 160 °C, which was 7.8 times that of pure In<sub>2</sub>O<sub>3</sub> nanofibers (response value = 17). The response time and recovery time are 17 s and 36 s respectively. It also demonstrated good stability and selectivity for ethanol, the capability to detect ultra-low ethanol concentrations down to 10 ppb. The improvement gas sensitivity performance of Ag/In<sub>2</sub>O<sub>3</sub> sensors can be attributed to the Schottky barrier formed at the Ag/In<sub>2</sub>O<sub>3</sub> interface and the catalytic effect of silver.</div></div>","PeriodicalId":100923,"journal":{"name":"Micro and Nanostructures","volume":"211 ","pages":"Article 208521"},"PeriodicalIF":3.0,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145799779","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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