ACS Applied Nano Materials最新文献

{"title":"InP@ZnSe/ZnS-TMPD Core–Shell Quantum Dot Films with Filter Properties for Micro-Hyperspectral Imaging Applications","authors":"Yang Shen,&nbsp;Min Liu,&nbsp;Tanyu Zhou,&nbsp;Haigang Hou*,&nbsp;Jian Yang,&nbsp;Quanjiang Lv,&nbsp;Junlin Liu,&nbsp;Guiwu Liu and Guanjun Qiao*,&nbsp;","doi":"10.1021/acsanm.5c0055110.1021/acsanm.5c00551","DOIUrl":"https://doi.org/10.1021/acsanm.5c00551https://doi.org/10.1021/acsanm.5c00551","url":null,"abstract":"<p >Quantum dot (QD) filters, characterized by miniaturization, customizability, and low-cost advantages, have emerged as dispersive components in the development of microhyperspectral cameras. In this research, InP QDs were encapsulated with a ZnS single-shell and a ZnSe/ZnS double-shell to synthesize InP@ZnS and InP@ZnSe/ZnS core–shell quantum dots (CSQDs). InP@ZnSe/ZnS CSQDs exhibited enhanced oxidation resistance, spectral stability, a high extinction coefficient, and good filtering performance. By optimizing the precursor ratio, precise control over the size and size distribution of InP CSQDs was achieved, enabling exceptional tunability of their filtering spectra. Moreover, the surface modification of InP@ZnSe/ZnS CSQDs with <i>N</i>,<i>N</i>,<i>N</i>′,<i>N</i>′-tetramethyl-<i>p</i>-phenylenediamine (TMPD) ligands effectively quenched their photoluminescence properties without sacrificing filtering performance. The structural and optical properties were characterized by transmission electron microscopy, X-ray diffraction, X-ray photoelectron spectroscopy, and UV–vis spectrophotometry, revealing critical structure–property correlations. The nontoxic colloidal QD filter arrays based on InP@ZnSe/ZnS-TMPD CSQDs demonstrated dual functional advantages: precise spectral tunability over the 400–800 nm range, and complete short-wavelength cutoff with 86% high-efficiency transmission in the long-wavelength region, with a spectral transition steepness of 1.18%/nm. First-principles calculations revealed that ZnSe middle shell improved the light absorption of InP CSQDs. The underlying mechanisms responsible for the good filtering capabilities, oxidation resistance, spectral stability, and broad spectral tunability of InP@ZnSe/ZnS CSQDs were systematically investigated in this study, and these findings may facilitate the practical application of QD-based microspectrometers.</p>","PeriodicalId":6,"journal":{"name":"ACS Applied Nano Materials","volume":"8 15","pages":"7707–7718 7707–7718"},"PeriodicalIF":5.3,"publicationDate":"2025-04-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143842244","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":"S-Scheme Heterojunction Formed by Mo-Doped ZnIn2S4 Nanosheets and SrTiO3 Nanorods as Catalyst for Formaldehyde Degradation under Visible Light","authors":"Dianxiang Peng,&nbsp;Zhenxun Zhao,&nbsp;Ao Rong,&nbsp;Jing Sun*,&nbsp;Xiao Li*,&nbsp;Hongfei Shi* and Zhongmin Su,&nbsp;","doi":"10.1021/acsanm.5c0109210.1021/acsanm.5c01092","DOIUrl":"https://doi.org/10.1021/acsanm.5c01092https://doi.org/10.1021/acsanm.5c01092","url":null,"abstract":"<p >The utilization of solar energy for pollutants removal is of critical importance for future society developments. In this paper, photocatalysts (Mo-ZIS/STO) compositing Mo-modified ZnIn₂S₄ (ZIS) nanosheets with SrTiO₃ (STO) nanorods are prepared by electrostatic spinning. Mo dopant in S-scheme heterojunction widens the available spectral range and enhanced interfacial electric field effect (IEF), Mo_0.05-ZIS/STO catalyst achieved 73.1% formaldehyde removal within 1 h. The intermediates produced during the removal of formaldehyde were characterized using in-situ DRIFTS. This work offers a perspective on the construction of photocatalytic field with metal doping and S-scheme heterojunctions, with the aim of enhancing photocatalytic performance.</p>","PeriodicalId":6,"journal":{"name":"ACS Applied Nano Materials","volume":"8 15","pages":"7419–7427 7419–7427"},"PeriodicalIF":5.3,"publicationDate":"2025-04-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143842493","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":"Morphology-Controlled CuCo2O4 Nanomaterials for High-Performance Supercapacitor Electrode","authors":"Wangsheng Li,&nbsp;Huiqun Yin,&nbsp;Xiuyan Shi,&nbsp;Yiyan Mo,&nbsp;Yuanli Zhao,&nbsp;Kaiyou Zhang*,&nbsp;Aimiao Qin and Shuoping Chen,&nbsp;","doi":"10.1021/acsanm.5c0027110.1021/acsanm.5c00271","DOIUrl":"https://doi.org/10.1021/acsanm.5c00271https://doi.org/10.1021/acsanm.5c00271","url":null,"abstract":"<p >Designed electrode materials within controllable morphology are significant for the improvement of supercapacitor performance. This paper introduces CuCo₂O₄ nanomaterials with four distinct morphologies of needle, block, rod, and tube, prepared via a one-step hydrothermal process within annealing on nickel foam (NF). The ammonium halides in this synthesis were thoroughly investigated. As a three-electrode system, CuCo₂O₄ shows a high performance (942 F g^–1@1 A g^–1) and holds 87.5% of its initial capacitance (following 10k charge/discharge cycles at 20 A g^–1), indicating its potential for the applied supercapacitor. Based on these results, the CuCo₂O₄ block material and activated carbon (AC) are used as the positive/negative electrode for the fabricated asymmetric supercapacitor. This device achieves a superior performance (46.65 Wh kg^–1@800 W kg^–1) and shows an excellent cycle stability (10k cycles) of 89.2%. This is due to its extensive specific surface and porous structure, which help facilitate ion diffusion and reversible redox reactions through abundant channels and active sites created. This paper provides insights into the controlled preparation of electrode materials with specific morphologies.</p>","PeriodicalId":6,"journal":{"name":"ACS Applied Nano Materials","volume":"8 15","pages":"7596–7607 7596–7607"},"PeriodicalIF":5.3,"publicationDate":"2025-04-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143842180","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":"Flexible, Interdigitated Shape Memory Supercapacitor Based on Reduced Graphene Oxide/Nanocellulose Aqueous Ink","authors":"Kiran I. Nargatti,&nbsp;Sandeep S. Ahankari*,&nbsp;John Ryan C. Dizon and Ramesh T. Subramaniam,&nbsp;","doi":"10.1021/acsanm.5c0040710.1021/acsanm.5c00407","DOIUrl":"https://doi.org/10.1021/acsanm.5c00407https://doi.org/10.1021/acsanm.5c00407","url":null,"abstract":"<p >Flexible supercapacitors (SCs) enduring mechanical deformation without affecting electrochemical performance are crucial in the development of miniature wearable electronics. Integrating shape memory alloys (SMAs) into SC design is one of the promising approaches to enhance their flexibility and durability. The current work is the first-ever approach introducing the interdigitated structure of Nickel–Titanium (NiTi) SMA as the current collector for the shape memory SCs (SMSC). A water-based reduced graphene oxide (rGO) ink is developed using cellulose nanofiber (CNF) as a nanospacer and carboxymethyl cellulose sodium (CMC) as a binder. The finger width of the interdigitated structure (500 μm), screen-printing mesh size (140), and number of printing passes (4) are optimized. The SCs are screen-printed on interdigitated NiTi and Cu current collectors using the rGO/CNF/CMC ink. NiTi SMSC with EMIM BF₄ electrolyte exhibits a high areal capacitance of 52.90 mF cm^–2 at a current density of 0.2 mA cm^–2, and maximum energy density of 29.38 μWh cm^–2 at a power density of 0.2 mW cm^–2. The NiTi SMSC retains 81% of its initial capacitance at 180° static bending and 60% at cyclic bending, with a shape recovery ratio of 97% after 1000 bending cycles, mainly attributed to its superelasticity and high mechanical strength. This study highlights the potential of superelastic NiTi SMA for flexible energy storage devices, offering enhanced durability and performance in applications requiring mechanical resilience.</p>","PeriodicalId":6,"journal":{"name":"ACS Applied Nano Materials","volume":"8 15","pages":"7642–7652 7642–7652"},"PeriodicalIF":5.3,"publicationDate":"2025-04-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143842445","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":"High-Performance and Low-Power Sub-5 nm Field-Effect Transistors Based on the Isolated-Band Semiconductor","authors":"Xinxin Qu,&nbsp;Yu Ai,&nbsp;Xiaohui Guo,&nbsp;Lin Zhu* and Zhi Yang*,&nbsp;","doi":"10.1021/acsanm.5c0072310.1021/acsanm.5c00723","DOIUrl":"https://doi.org/10.1021/acsanm.5c00723https://doi.org/10.1021/acsanm.5c00723","url":null,"abstract":"<p >To suppress the subthreshold swing (SS) and overcome the 60 mV/dec limit, we theoretically propose a strategy using isolated-band semiconductors as the channel. Monolayer LaBr₂ has a unique isolated band around the Fermi level that cuts off the carrier transport of high-energy regions in the off-state while maintaining thermionic emission in the on-state. Even at a supply voltage of 0.50 V, the armchair-oriented LaBr₂ field-effect transistors (FETs) meet the international standards for high-performance and low-power applications by minimizing the gate length to 3 and 4 nm, respectively. Specifically, the 5 nm armchair-oriented LaBr₂ FET brings the SS to 50 mV/dec with a high on-state current of 1057 μA/μm. The zigzag-oriented LaBr₂ FETs can meet high-performance requirements with gate length lowered to 4 nm. The LaBr₂ FETs also exhibit excellent spin filtering and negative differential resistance effects. This finding provides a practical solution for extending Moore’s law to sub-5 nm scales.</p>","PeriodicalId":6,"journal":{"name":"ACS Applied Nano Materials","volume":"8 14","pages":"7317–7324 7317–7324"},"PeriodicalIF":5.3,"publicationDate":"2025-04-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143818907","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":"Temperature-Dependent SERS Detection Using CVD-Grown MoSe2 Nanoflakes","authors":"Jay Deep Gupta,&nbsp;Priyanka Jangra and Ashish Kumar Mishra*,&nbsp;","doi":"10.1021/acsanm.4c0709610.1021/acsanm.4c07096","DOIUrl":"https://doi.org/10.1021/acsanm.4c07096https://doi.org/10.1021/acsanm.4c07096","url":null,"abstract":"<p >MoSe₂ is a promising surface-enhanced Raman spectroscopy (SERS) substrate because of its cost-effectiveness, simple synthesis, exceptional optical properties, high carrier mobility, tunable bandgap, and conducive biocompatibility. In this study, we synthesize MoSe₂ nanoflakes with different morphologies over a large area (centimeter scale) on Mo and Si substrates using the chemical vapor deposition (CVD) technique. These pristine MoSe₂ films are employed as SERS substrates to detect melamine, bilirubin, vitamin B₁₂, and Rhodamine 6G (R6G). Strong vibronic coupling during the charge transfer (CT) process facilitates resonance in photoinduced charge transfer (PICT) to enhance SERS activity. We obtain the excellent detection limits of 10^–9 M for melamine, 10^–10 M for bilirubin, 10^–9 M for vitamin B₁₂, and 10^–11 M for R6G with MoSe₂/Si SERS substrate, while detection limits of 10^–6 M for melamine, 10^–9 M for bilirubin, 10^–8 M for vitamin B₁₂, and 10^–10 M for R6G are observed with MoSe₂/Mo as SERS substrate. We could observe near single molecule detection for R6G (2 and 11 molecules for MoSe₂/Si and MoSe₂/Mo substrates, respectively) and bilirubin (18 molecules for MoSe₂/Si). Quantitative analysis of degree of charge transfer deepens understanding of SERS signal enhancement. As per our knowledge, this is the first demonstration of low-temperature SERS activity on pristine MoSe₂ films, revealing enhanced SERS performance due to synergistic PICT and Fano resonance. The pristine MoSe₂-based SERS substrate offers an in situ, efficient approach for trace detection, with medical and environmental monitoring, food safety, and surface contamination analysis applications.</p>","PeriodicalId":6,"journal":{"name":"ACS Applied Nano Materials","volume":"8 15","pages":"7449–7462 7449–7462"},"PeriodicalIF":5.3,"publicationDate":"2025-04-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143842417","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":"ZnO Nanorod-Immobilized Polyurethane Foams for Efficient Removal of Gaseous Volatile Organic Compounds","authors":"Memnune Kardeş*,&nbsp;Bekir Dizman,&nbsp;Koray Öztürk and Derya Y. Köseoğlu-İmer,&nbsp;","doi":"10.1021/acsanm.5c0066510.1021/acsanm.5c00665","DOIUrl":"https://doi.org/10.1021/acsanm.5c00665https://doi.org/10.1021/acsanm.5c00665","url":null,"abstract":"<p >Nanoscale semiconductor materials are highly effective catalysts due to their high surface-to-volume ratio, enhanced charge carrier separation, and increased active site density. Integrating them into three-dimensional porous supports optimizes mass transport, facilitating efficient adsorption of volatile organic compounds (VOCs) and catalytic interactions. A flexible hybrid photocatalyst was designed by immobilizing zinc oxide (ZnO) nanorods (NR) on the three-dimensional polyurethane (PU) foam support. The polymer surface was functionalized by chemical solution treatment to increase the adhesion between the catalyst and the surface. ZnO NRs were grown on all strut surfaces of the PU foam via a seed-mediated approach. Photocatalytic experiments were carried out in a laboratory-scale plug flow type photoreactor under UVA light irradiation. The effects of parameters such as initial concentration (ppm), relative humidity (RH) (from 0% to 65%), air flow rate (0.3, 0.6, and 1 L/min), and temperature (from 21 to 35 °C) on the gas phase toluene, ethylbenzene, and chlorobenzene removal were evaluated. In the presence of RH, photoreactions accelerated, leading to an increase in the CO₂ conversion rate. The optimum RH value was determined as 30% according to the maximum removal rate. Similarly, removal efficiencies were improved at temperatures higher than room temperature, and the optimum temperature was evaluated as 30 °C. However, as the initial concentration and air flow rate increased, the degradation rates decreased. Maximum VOC degradation rates of toluene, ethylbenzene, and chlorobenzene were obtained as 81%, 71%, and 92% by simultaneous adsorption and photocatalytic oxidation under UVA light at 30% RH and 30 °C, respectively. Chlorobenzene showed a higher removal efficiency than toluene and ethylbenzene for all conditions. The hydrophilic nature of the ZnO NR surface promoted the adsorption of chlorinated compounds. The interaction of VOCs with the catalyst surface revealed that surface chemistry plays a significant role in photocatalytic removal.</p>","PeriodicalId":6,"journal":{"name":"ACS Applied Nano Materials","volume":"8 14","pages":"7290–7303 7290–7303"},"PeriodicalIF":5.3,"publicationDate":"2025-04-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acsanm.5c00665","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143818903","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Dumbbell-Shaped Nanoporous CaCO3 for Phosphate Removal","authors":"Changfu Xu,&nbsp;Yanwu Wang*,&nbsp;Jinyun He,&nbsp;Shuyi Mo and Fei Long,&nbsp;","doi":"10.1021/acsanm.5c0036810.1021/acsanm.5c00368","DOIUrl":"https://doi.org/10.1021/acsanm.5c00368https://doi.org/10.1021/acsanm.5c00368","url":null,"abstract":"<p >With the accelerated development of industrial and agricultural activities, phosphorus pollution has emerged as a global environmental issue. The adsorption method has been widely applied to treat phosphorus contamination. The development of a cost-effective adsorbent for phosphate removal is crucial for the adsorption process. In this study, dumbbell-shaped nanoporous CaCO₃ (DNPCC) featuring a mesoporous nanorod-assembled structure was synthesized via a simple precipitation-calcination method as the adsorbent for phosphorus-containing wastewater. Hierarchical calcium oxalate monohydrate (COM) was first prepared using ethylene glycol (EG) and sodium alginate (SA) as morphology-directing agents, then DNPCC was obtained through calcination of COM. The influence of EG and SA on DNPCC was systematically investigated. DNPCC exhibited remarkable phosphate removal performance in simulated phosphorus wastewater and landfill leachate, respectively, which was attributed to the synergistic effects of high Brunauer–Emmett–Teller (BET) surface area, mesoporous architecture, and positive surface charge. Kinetic studies revealed that the adsorption process was predominantly governed by chemical adsorption. It had a theoretical maximum adsorption capacity of 94.3 mg/g, surpassing that of most reported adsorbents. Thermodynamic analysis further demonstrated that the adsorption process was spontaneous, endothermic, and characterized by increased randomness. Additionally, DNPCC effectively overcomes the interference of various competing ions and maintains a high phosphate removal rate of 83.15%, even after five adsorption cycles. The electrostatic attraction and ligand exchange were the dominant adsorption mechanisms of phosphorus using DNPCC. This study highlighted DNPCC as a highly efficient and selective adsorbent for phosphate removal, offering promising potential for addressing water pollution challenges.</p>","PeriodicalId":6,"journal":{"name":"ACS Applied Nano Materials","volume":"8 14","pages":"7099–7111 7099–7111"},"PeriodicalIF":5.3,"publicationDate":"2025-04-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143814360","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":"Electrostatic Modulation of Valley Polarization via a Single-Contact Method in Monolayer WSe2 for Valleytronic Devices","authors":"Jyun-Yan Siao,&nbsp;Hong-Li Lin,&nbsp;Tzu-Cheng Lin,&nbsp;Yu-Hsun Chu* and Minn-Tsong Lin*,&nbsp;","doi":"10.1021/acsanm.4c0735610.1021/acsanm.4c07356","DOIUrl":"https://doi.org/10.1021/acsanm.4c07356https://doi.org/10.1021/acsanm.4c07356","url":null,"abstract":"<p >The emerging field of valleytronics has sparked significant interest in controlling valley pseudospin in monolayer transition metal dichalcogenides (ML-TMDs). However, maintaining valley polarization (VP) is challenging at high temperatures and during off-resonance excitation. In this study, we introduce an electrostatically tunable single-contact device based on ML-WSe₂, which demonstrates enhanced photoluminescence intensity and VP modulation under off-resonance conditions compared to conventional back-gate methods. Our findings could be illustrated by an electrostatic doping model, which suggests stronger and more uniform doping at the device center. Furthermore, a clear controllability of trion VP switching is also demonstrated over a wide temperature range. The efficient VP control in ML-TMD via the single-contact design enables future applications in valleytronics and optoelectronics.</p>","PeriodicalId":6,"journal":{"name":"ACS Applied Nano Materials","volume":"8 15","pages":"7520–7529 7520–7529"},"PeriodicalIF":5.3,"publicationDate":"2025-04-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acsanm.4c07356","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143842406","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Precursor Adsorption and Surface-Mediated Decomposition Mechanisms in BN Growth on Si(001): Implications for Low-κ Dielectric Materials","authors":"Roberto C. Longo*,&nbsp;Hirokazu Ueda and Peter L. G. Ventzek,&nbsp;","doi":"10.1021/acsanm.5c0050510.1021/acsanm.5c00505","DOIUrl":"https://doi.org/10.1021/acsanm.5c00505https://doi.org/10.1021/acsanm.5c00505","url":null,"abstract":"<p >The use of two-dimensional materials in the semiconductor industry is growing rapidly, showing promise for dramatically improving device performance. Among the wide range of 2D materials, BN is in the spotlight due to its potential use as an ideal substrate in graphene electronic devices or as intermetal and interlayer dielectric barrier with low-κ. Conventional approaches rely on BN transfer from the growth substrate, typically polycrystalline metals, to the corresponding substrate for characterization or device fabrication, a process not exempt from structural risks or contamination, because it implies the use of postprocessing techniques to obtain samples with the desired characteristics. Therefore, direct growth of BN on semiconductor or dielectric substrates is a necessity for the optimal performance of BN to become a reality. In this work, we use density-functional theory (DFT) and ab initio molecular dynamics (AIMD) to model chemical vapor deposition (CVD) and plasma enhanced CVD (PE-CVD) of a BN monolayer on silicon surfaces. In our simulations, single and multiple compound molecular precursors were modeled, selecting borazine (B₃H₆N₃) and diborane/ammonia (B₂H₆/NH₃) as model systems. Precursor decomposition during plasma-assisted processes determines to a large extent the growing modes of BN, but overall mechanisms for BN growth on semiconductor surfaces are complex and diverse, involving not only surface chemical reactions and kinetic effects but also dynamical effects such as strain-driven precursor dissociation or dissociative chemisorption pathways on surface sites next to a previously deposited molecular precursor. Our simulation results accurately describe not only the initial decomposition reactions and growth stages but also the electronic, thermodynamic, and vibrational signatures of the formed BN monolayer. Then, precursor-dependent bonding characteristics allow for the identification of experimentally measurable relevant properties such as infrared (IR) spectra or κ values, which will help optimize precursor usage and interpret the sometimes obscure experimental information, identifying specific measurements to the corresponding submonolayer BN bonding moieties.</p>","PeriodicalId":6,"journal":{"name":"ACS Applied Nano Materials","volume":"8 15","pages":"7669–7684 7669–7684"},"PeriodicalIF":5.3,"publicationDate":"2025-04-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143842444","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}