A. Cherni , N. Zeiri , David B. Hayrapetyan , A. Ed-Dahmouny , M.E. El Sayed , A. Samir , C.A. Duque
{"title":"Machine learning models for predicting the hydrogenic impurity nonlinear optical rectification in GaAs/AlGaAs Tetrapod core/shell quantum dots under the effect of temperature","authors":"A. Cherni , N. Zeiri , David B. Hayrapetyan , A. Ed-Dahmouny , M.E. El Sayed , A. Samir , C.A. Duque","doi":"10.1016/j.mtphys.2025.101833","DOIUrl":"10.1016/j.mtphys.2025.101833","url":null,"abstract":"<div><div>In this study, we investigate the nonlinear optical rectification (NOR) between the first and excited states in GaAs/AlGaAs Tetrapod Core/Shell Quantum Dots (TCSQDs) under the effect of temperature, using the compact density matrix formalism. The energy levels and wave functions are computed by solving the Schrödinger equation with the Finite Element Method (FEM) within the framework of the effective mass approximation (EMA). The objective of the present study is to develop an accurate and efficient method for modelling and predicting the NOR coefficient related to E<sub>23</sub> transition, taking into account the influence of temperature variations on the quantum dot system. To achieve this, we apply a range of machine learning (ML) algorithms, including Artificial Neural Networks (ANN), Decision Tree (DT), and Random Forest Regression (RFR). Among these, Random Forest Regression yields the best performance, achieving R<sup>2</sup> = 0.99940, MSE = 1.10 × 10<sup>−4</sup>, and MAE = 0.00510 at room temperature. The importance of this work lies in its potential to provide valuable insights for neither designing advanced quantum dot-based optoelectronic devices, such as infrared detectors and photonic components, where temperature-dependent NOR are properties crucial for performance optimization. Furthermore, the application of ML techniques in this context offers a promising approach for efficient and accurate modelling of complex quantum systems, facilitating the development of future quantum technologies.</div></div>","PeriodicalId":18253,"journal":{"name":"Materials Today Physics","volume":"58 ","pages":"Article 101833"},"PeriodicalIF":9.7,"publicationDate":"2025-08-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144813254","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Feng-Xian Bai , Zi-Yu Cao , Chen Chen , Hao Yu , Di Peng , Ya-Kang Peng , Ge Huang , Liu-Cheng Chen , Hong Xiao , Qian Zhang , Xiao-Jia Chen
{"title":"Magnetic field and pressure-tuned Fermi liquid in heavy-fermion alloy Eu2ZnSb2","authors":"Feng-Xian Bai , Zi-Yu Cao , Chen Chen , Hao Yu , Di Peng , Ya-Kang Peng , Ge Huang , Liu-Cheng Chen , Hong Xiao , Qian Zhang , Xiao-Jia Chen","doi":"10.1016/j.mtphys.2025.101823","DOIUrl":"10.1016/j.mtphys.2025.101823","url":null,"abstract":"<div><div>Quantum phase transitions are explored in many materials, among which heavy-fermion compounds are the most prominent. Previous studies have shown that different types of transitions in a heavy-fermion compound can be tuned by an external variable, such as (chemical or physical) pressure and magnetic fields. Here we identify a new heavy-fermion alloy Eu<sub>2</sub>Zn<sub>0.98</sub>Sb<sub>2</sub> as exhibiting a pressure and magnetic field-induced quantum phase transition. An antiferromagnetic order, an extreme large electronic specific heat coefficient, and a Kondo behavior are evident in magnetic susceptibility, specific heat, and resistivity measurements. The Fermi liquid behavior appears after the antiferromagnetic order and Kondo effect gradually suppressed by external magnetic field and pressure, revealing two possible quantum critical phenomenon in Eu<sub>2</sub>Zn<sub>0.98</sub>Sb<sub>2</sub>. A grend-KW ratio <span><math><mover><mrow><mi>A</mi></mrow><mrow><mo>̃</mo></mrow></mover></math></span>/<span><math><mover><mrow><mi>γ</mi></mrow><mrow><mo>̃</mo></mrow></mover></math></span> was then obtained, which is close to that of heavy-fermions. Our findings provide a unique observation of the heavy-fermion behavior in a Eu-based compound.</div></div>","PeriodicalId":18253,"journal":{"name":"Materials Today Physics","volume":"57 ","pages":"Article 101823"},"PeriodicalIF":9.7,"publicationDate":"2025-08-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144802754","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Thermally Stable Negative Permittivity and Fano like Resonance in Multi-Doped Manganite","authors":"H. Salhi, W. Aloui, A. Mleiki, H. Rahmouni","doi":"10.1016/j.mtphys.2025.101826","DOIUrl":"https://doi.org/10.1016/j.mtphys.2025.101826","url":null,"abstract":"We report an atypical dielectric behavior of a newly synthesized A-site multi-doped La<sub>0.4</sub>Bi<sub>0.3</sub>Sr<sub>0.2</sub>Ba<sub>0.1</sub>MnO<sub>3</sub> manganite, which has not been reported previously. The material exhibits a thermally robust negative real permittivity across a broad frequency (10 KHz-100MHz) and temperature range (230K-400K). This is interpreted as result of a collective plasmonic state of free electrons and modeled according to the Drude formalism. Dielectric losses exhibit exceptionally low values and tanδ reaches notable minima (0.0002<tanδ<0.01). A striking feature is a double zero-crossing of real permittivity around 40 MHz which emerges from the interplay between slow interfacial polarization and fast grain response. This previously unreported phenomenon<strong>,</strong> in single-phase manganites, suggests a Fano-Like resonance modeled according to the Lorentz-Drude formalism. Furthermore, the imaginary permittivity exhibits negative values at high frequencies, a phenomenon rarely observed in natural materials. These combined phenomena, unprecedented in this material class, position La<sub>0.4</sub>Bi<sub>0.3</sub>Sr<sub>0.2</sub>Ba<sub>0.1</sub>MnO<sub>3</sub> as a unique functional oxide with high potential for applications in metamaterials, near-zero permittivity structures, and electromagnetic wave modulators.","PeriodicalId":18253,"journal":{"name":"Materials Today Physics","volume":"737 1","pages":""},"PeriodicalIF":11.5,"publicationDate":"2025-08-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144797427","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Daosen Song, Guangming Zhang, Kai Shi, Peikai Duan, Jie Huang, Yice Wang, Huifa Shi, Hongbo Lan
{"title":"Flexible, transparent, arrayable interdigitated electrode-based micro-supercapacitor with tunable voltage/current windows","authors":"Daosen Song, Guangming Zhang, Kai Shi, Peikai Duan, Jie Huang, Yice Wang, Huifa Shi, Hongbo Lan","doi":"10.1016/j.mtphys.2025.101830","DOIUrl":"10.1016/j.mtphys.2025.101830","url":null,"abstract":"<div><div>Flexible transparent micro-supercapacitors (FTMSCs) have emerged as a key resource due to their high transmittance, durable mechanical flexibility, and excellent electrochemical performance. However, due to the limitations imposed by electrode materials and fabrication processes, the voltage window of most reported supercapacitors remains relatively low (typically below 1 V) and lacks tunability. Therefore, this study reveals an innovative method for preparing PPy/Au/Ag-wall FTMSCs using micro-3D printing combined with directional electrochemical polymerisation (ECP). By employing a high-resolution multilayer Ag-wall electrode structure and optimising the polymerisation process of polypyrrole (PPy) on the Ag-wall, the FTMSCs with a transmittance of approximately 80.07 %, an areal capacitance of 23.36 mF cm<sup>−2</sup>, and an energy density of 3.24 μWh cm<sup>−2</sup> have been successfully fabricated. The results demonstrated excellent performance under various bending conditions, with a capacitance retention rate of 90.6 % after 1000 bending cycles. Additionally, the flexible adjustment of the voltage window was achieved through series and parallel connections of the Ag-wall within a limited area of 0.685 cm<sup>2</sup>, enabling a voltage range from 1 V to 6 V and high output power. The fabricated FTMSC provides a promising foundation for the application in low-cost, large-scale wearable and high-performance electronic devices.</div></div>","PeriodicalId":18253,"journal":{"name":"Materials Today Physics","volume":"57 ","pages":"Article 101830"},"PeriodicalIF":9.7,"publicationDate":"2025-08-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144797430","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Lone pair electrons and undersized atoms mediate anomalous thermal conductivity in TlSe-type ABX2 compounds","authors":"Zhengtong Xue , Yiyang Sun , Jiawei Zhang","doi":"10.1016/j.mtphys.2025.101832","DOIUrl":"10.1016/j.mtphys.2025.101832","url":null,"abstract":"<div><div>Crystalline materials with intrinsically low lattice thermal conductivity (<em>κ</em><sub>L</sub>) are crucial for thermoelectric and thermal insulating applications. In recent years, TlSe-type ABX<sub>2</sub> compounds have attracted considerable attention owing to their ultralow <em>κ</em><sub>L</sub>, typically attributed to rattling cations with lone pair electrons. However, a systematic understanding of the microscopic mechanisms governing thermal transport trends in these structures remains elusive. Combining first-principles calculations and analysis, we reveal distinct and synergistic roles of lone pair electrons and atomic size effects in suppressing <em>κ</em><sub>L</sub>. Counterintuitively, introducing lone pair electrons (A = Ga, In, Tl) reverses conventional mass-dependent trends, increasing <em>κ</em><sub>L</sub> with average atomic mass due to enhanced anharmonicity related to lone pair activity evidenced by large Grüneisen parameters and reduced phonon lifetimes. Conversely, in systems lacking lone pairs, atomic size effects dominate; undersized atoms (e.g., Na<sup>+</sup> in NaInTe<sub>2</sub>) induce strong anharmonicity, yielding lower <em>κ</em><sub>L</sub> (∼1.33 W m<sup>−1</sup> K<sup>−1</sup>) than heavier analogs (RbInTe<sub>2</sub>, ∼1.45 W m<sup>−1</sup> K<sup>−1</sup>). Strikingly, the synergy of lone pair electrons and undersized atoms in GaInTe<sub>2</sub> amplifies phonon scattering, achieving lower <em>κ</em><sub>L</sub> (∼0.58 W m<sup>−1</sup> K<sup>−1</sup>) than that of InTe (∼0.64 W m<sup>−1</sup> K<sup>−1</sup>). This work elucidates the competing mechanisms in ABX<sub>2</sub> systems and establishes a dual design strategy—leveraging lone pair electrons and atomic size mismatch—for engineering materials with intrinsically ultralow thermal conductivity.</div></div>","PeriodicalId":18253,"journal":{"name":"Materials Today Physics","volume":"57 ","pages":"Article 101832"},"PeriodicalIF":9.7,"publicationDate":"2025-08-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144797429","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Plasma modification induced interface engineering enhanced GaN UV photodetectors with ultrahigh performance and bias-tuned selective response","authors":"Shihao Fu, Danyang Xia, Yuefei Wang, Yurui Han, Chong Gao, Youheng Song, Bingsheng Li, Zhipeng Wei, Aidong Shen","doi":"10.1016/j.mtphys.2025.101831","DOIUrl":"https://doi.org/10.1016/j.mtphys.2025.101831","url":null,"abstract":"Deficient assembly of interfaces often results in considerable leakage current and compromised device performance, therefore, interface engineering strategy has emerged as a crucial aspect of device fabrication. In this work, the metal/semiconductor (M/S) interface was modified by single-sided plasma etching to fabricate an asymmetric M/S contact GaN-based photodetector (PD). Compared to untreated GaN-based PD, the GaN-based PD with interface engineering exhibits superior performance with an ultrahigh light-dark current ratio of 9.35 × 10<sup>9</sup> and a high detectivity of 5.64 × 10<sup>17</sup> Jones. Even considering noise effects, the detectivity value remains high at ∼10<sup>16</sup> Jones, which is comparable to photomultiplier tubes. The performance improvement is attributed to the passivation of GaN interface dangling bonds by plasma treatment, while the localized N vacancies induced by etching act as shallow donor energy levels in the GaN energy band structure, reducing the barrier height of the interface and increasing the transport efficiency of charge carriers. In addition, by affecting the depletion layer width of the M/S interface, the device gains a bias-tuned selective response (UVC, UV-C to A, UVA waveband), which can meet various application requirements. Consequently, intentionally introducing local defects via interface engineering is an efficient strategy to optimize device performance while serving as a reference for future device design.","PeriodicalId":18253,"journal":{"name":"Materials Today Physics","volume":"3 1","pages":""},"PeriodicalIF":11.5,"publicationDate":"2025-08-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144802791","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Krzysztof Bieńkowski , Kamil Polok , Marcin Strawski , Piotr Wróbel , Aleksandra Parzuch , Renata Solarska , Bożena Gadomska , Wojciech Gadomski
{"title":"A new perspective on WO3: Bridging ultrafast terahertz spectroscopy and photoelectrochemical characterization","authors":"Krzysztof Bieńkowski , Kamil Polok , Marcin Strawski , Piotr Wróbel , Aleksandra Parzuch , Renata Solarska , Bożena Gadomska , Wojciech Gadomski","doi":"10.1016/j.mtphys.2025.101820","DOIUrl":"10.1016/j.mtphys.2025.101820","url":null,"abstract":"<div><div>The efficient conversion of solar energy into chemical fuel remains a critical challenge in renewable energy research. Photoelectrochemical cells (PECs) offer a promising route by directly using sunlight to drive water splitting. However, their widespread implementation is limited by the insufficient efficiency and stability of available semiconductor materials. Rapid discovery and optimization of high performance PEC photoelectrodes require advanced screening methods capable of providing deep insights into charge transport, carrier dynamics and interfacial processes. Herein we propose a novel characterization strategy that integrates optical pump terahertz probe (OPTP) spectroscopy with electrochemical impedance spectroscopy (EIS) to investigate structure–property relationships in WO<sub>3</sub> thin films. By employing silicon substrates to simulate semiconductor depletion layers, we establish a new approach for bridging <em>in situ</em> electrochemical techniques with <em>ex situ</em> time-resolved THz spectroscopy, leading to a more comprehensive understanding of the PEC relevant properties. Our methodology allows the rapid evaluation of charge-carrier dynamics, transport efficiency and interfacial charge transfer processes, providing critical insights into material performance. Using WO<sub>3</sub> as a well established system, we demonstrate that synthesis temperature plays a pivotal role in shaping the morphology, crystallinity and electronic properties of the films. A significant increase in photocurrent and charge-carrier mobility is observed for WO<sub>3</sub> annealed at 700 °C, which is attributed to enhanced crystallization and reduced charge recombination. Additionally, a conductive interfacial layer, identified through independent X-ray photoelectron spectroscopy (XPS) and EIS measurements, further influences charge transport behavior. Moreover, the results highlight the intricate relationship between processing conditions, electronic structure and PEC efficiency, offering new perspectives for designing optimized photoelectrodes. In this study we propose a high throughput, AI compatible framework for PEC material screening, leveraging OPTP spectroscopy as a rapid, non-destructive technique for evaluating carrier dynamics. The proposed methodology may not only accelerate the discovery of next generation PEC materials but also of fundamental insights into semiconductor–electrolyte interactions, paving the way for more efficient and stable PEC devices.</div></div>","PeriodicalId":18253,"journal":{"name":"Materials Today Physics","volume":"57 ","pages":"Article 101820"},"PeriodicalIF":9.7,"publicationDate":"2025-08-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144792317","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Yuanpei Liu, Xiuchen Wang, Pengcheng Liu, Junchang Zuo, Zhe Liu
{"title":"Research Progress on the Application of Two-dimensional Materials in Flexible Antistatic Fields","authors":"Yuanpei Liu, Xiuchen Wang, Pengcheng Liu, Junchang Zuo, Zhe Liu","doi":"10.1016/j.mtphys.2025.101829","DOIUrl":"https://doi.org/10.1016/j.mtphys.2025.101829","url":null,"abstract":"Static electricity presents a significant challenge in flexible applications—including protective clothing, wearable electronics, bionic robotics, and smart sensing—necessitating high-performance antistatic solutions. Two-dimensional materials (notably carbon nanotubes, graphene, and MXene) have emerged as core components for enhancing the antistatic performance of flexible systems, leveraging their exceptional conductivity and tunable interfacial characteristics. This work focuses on these three materials, transcending traditional methodological limitations. Grounded in percolation theory and interface science, we systematically and comprehensively compare their key performance dimensions in flexible antistatic applications for the first time. Critical dimensions analyzed include: conductive mechanisms, flexibility contributions, dispersion stability, processing compatibility, interfacial bonding strength, environmental stability, and optical transparency. This comparative analysis clarifies their respective applicability scenarios. Building on this multi-dimensional assessment, we identify critical technological bottlenecks and prospectively discuss future development directions: multi-functional integration, intelligent responsiveness, and green sustainability. Our analysis aims to provide scientific guidance and actionable insights to advance next-generation high-performance intelligent flexible antistatic materials.","PeriodicalId":18253,"journal":{"name":"Materials Today Physics","volume":"35 1","pages":""},"PeriodicalIF":11.5,"publicationDate":"2025-08-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144797431","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Suyoung Jang , Mayur A. Gaikwad , Hongjae Shim , Tae Ei Hong , Maheswari Arunachalam , JunHo Kim , Soon Hyung Kang , Jong-Sook Lee , Jan Seidel , Xiaojing Hao , Jin Hyeok Kim
{"title":"Tailoring grain boundary defects via Cd doping in CZTSSe for efficient solar-driven hydrogen evolution under neutral conditions","authors":"Suyoung Jang , Mayur A. Gaikwad , Hongjae Shim , Tae Ei Hong , Maheswari Arunachalam , JunHo Kim , Soon Hyung Kang , Jong-Sook Lee , Jan Seidel , Xiaojing Hao , Jin Hyeok Kim","doi":"10.1016/j.mtphys.2025.101825","DOIUrl":"10.1016/j.mtphys.2025.101825","url":null,"abstract":"<div><div>Cu<sub>2</sub>SnZn(S, Se)<sub>4</sub> (CZTSSe) has emerged as a sustainable, earth-abundant alternative to photoelectrochemical (PEC) water splitting devices as well as conventional copper indium gallium selenide (CIGS) photovoltaics for solar fuel production. However, limitations in the performance of CZTSSe persist due to intrinsic material challenges involving secondary phase segregation, grain boundary defects, and associated carrier recombination losses. This work demonstrates the fabrication of Pt/TiO<sub>2</sub>/CdS/CZTSSe-Cd/Mo photocathode with strategic Cd doping via the chemical bath deposition (CBD). With combined sputter and CBD processes, the obtained high-quality CZTSSe-Cd films effectively suppress Zn defect clusters and alleviate Zn-related antisite defects at grain boundaries. As a result, the photovoltaic device comprised of CZTSSe-Cd achieved a maximum power conversion efficiency of 9.26 %. Moreover, as a photocathode for solar-driven hydrogen evolution, the CZTSSe-Cd delivered a record photocurrent density of 19.05 mA/cm<sup>2</sup> (at 0 V<sub>RHE</sub>) in a neutral electrolyte (pH 7), representing a 41.4 % enhancement over pristine CZTSSe (∼13.47 mA/cm<sup>2</sup>). The Cd-induced defect passivation reduces the non-radiative recombination and modifies the band alignment enhancing charge extraction efficiency, further contributing to the overall boost in device efficiency. The results demonstrate that cation doping is a critical pathway for unlocking the full potential of kesterite absorbers in practical solar fuel applications.</div></div>","PeriodicalId":18253,"journal":{"name":"Materials Today Physics","volume":"57 ","pages":"Article 101825"},"PeriodicalIF":9.7,"publicationDate":"2025-08-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144787557","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Boron nitride nanosheets preserving functionalization strategy for enhancing thermal transport across van der Waals heterostructures","authors":"Chenghao Diao, Zhen Yang, Yuanyuan Duan","doi":"10.1016/j.mtphys.2025.101827","DOIUrl":"10.1016/j.mtphys.2025.101827","url":null,"abstract":"<div><div>Hexagonal boron nitride nanosheets (BNNS) are promising thermal interface materials (TIMs) for next-generation chip cooling, benefiting from their exceptional thermal conductivity and insulation properties. However, their practical deployment is hindered by the large thermal contact resistance (TCR) at BNNS/substrate interfaces. Previously proposed methods to reduce TCR often compromise the chemical integrity of BNNS, resulting in degraded performance. To overcome this challenge, we introduce a BNNS-preserving approach that involves functionalization strategy on the adjacent substrate—represented here by graphene—to improve interfacial thermal conductance (<em>G</em>) without disrupting the BNNS lattice. <em>G</em> across the BNNS/functionalized-graphene hetero-interface is enhanced by over 800 % compared to the pristine BNNS/graphene interface, reaching up to 1503 MW m<sup>−2</sup> K<sup>−1</sup>, based on molecular dynamics (MD) simulations. We further employ an MD-based method to quantify interfacial coupling strength, elucidating the mechanism behind the enhancement of <em>G</em> by functionalization. This work offers a promising pathway for integrating BNNS into next-generation chip cooling TIMs.</div></div>","PeriodicalId":18253,"journal":{"name":"Materials Today Physics","volume":"57 ","pages":"Article 101827"},"PeriodicalIF":9.7,"publicationDate":"2025-08-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144787514","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}