ACS Applied Optical Materials最新文献

{"title":"Probing the Photophysics of Er- and Ce-Doped MoSe2 via Cathodoluminescence and Photoluminescence Excitation Spectroscopy","authors":"Santanu Maity,&nbsp;Rajendra Singh,&nbsp;Samaresh Das","doi":"10.1021/acsaom.6c00274","DOIUrl":"https://doi.org/10.1021/acsaom.6c00274","url":null,"abstract":"<p>In this study, the cathodoluminescence (CL) and photoluminescence(PLE) excitation spectra are investigated thoroughly in hydrothermallysynthesized erbium- and cerium-doped MoSe₂ in powder formin a specific concentration of dopants. Cathodoluminescence spectrashow the 5d–4f transition of the Ce ion in Ce-doped MoSe₂, making this 2D host an efficient UV-luminescent material.Similarly, the exhibition of intra “F” and “I”electron transition of Er ion in Er-doped MoSe₂ confirmsthe visible and NIR luminescence ability of the material. All theCL results pay an excellent tribute to UV–visible spectroscopyand photoluminescence and simultaneously produce excitonic peaks ofMoSe₂ and dopants without any excitation-dependent restrictions.Furthermore, the photoluminescence excitation spectra (PLE) reflectthe complete UV absorption band of the Ce ion in Ce-doped MoSe₂ for all the corresponding emission peaks under UV and blueexcitations. Again, PLE spectroscopy shows evidence of all visibleand NIR absorption bands of the Er ion for up-conversion (UCL) anddown-conversion photoluminescence (DC) in Er-doped MoSe₂, with corresponding emission peaks under NIR excitation. It alsogives a direct reflection of the mechanistic processes involved inUCL and DC emission among the Er energy level. Finally, the PLE spectrashow how the excitation band of MoSe₂ plays the role ofdisplaying the characteristics and excitonic emission peaks of MoSe₂ along with the doping effect.</p>","PeriodicalId":29803,"journal":{"name":"ACS Applied Optical Materials","volume":"4 7","pages":"2209–2223"},"PeriodicalIF":3.4,"publicationDate":"2026-07-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148672597","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}

{"title":"Surface Chemistry-Driven Surface-Enhanced Raman Scattering Fingerprinting of Aptamers on Silver Colloids","authors":"Sara Pandolfi,&nbsp;Elisabetta Venuti,&nbsp;Erica Locatelli,&nbsp;Xavier Mateos,&nbsp;Nicolas Pazos-Perez,&nbsp;Tommaso Salzillo,&nbsp;Luca Guerrini","doi":"10.1021/acsaom.6c00151","DOIUrl":"10.1021/acsaom.6c00151","url":null,"abstract":"<p>The surface-enhanced Raman scattering (SERS) spectraof nucleicacids (NAs) often vary substantially across plasmonic substrates.However, systematic comparative studies across the most commonly employedplasmonic platforms remain limited, particularly for structurallycomplex NAs, such as aptamers. Herein, we investigate the direct SERSfingerprinting of a thiolated aptamer across three representativesilver colloidal systems widely used in nucleic-acid SERS studies:intrinsically cationic spermine-modified nanoparticles, post-syntheticallyspermine-modified citrate colloids, and chloride-modified citratecolloids. The results show that, under the investigated conditions,the surface chemistry appears to primarily determine the dominantadsorption regime, modulating the balance between the backbone electrostaticsand nucleobase–metal interactions. Intrinsically cationic nanoparticlespreserve folding-dependent spectral differences, whereas negativelycharged systems exhibit pronounced coverage-dependent spectral variability,highlighting the sensitivity of the interfacial SERS response to surfacecoverage and preparation history. These findings highlight that theSERS fingerprint of the aptamer in colloidal suspension largely emergesfrom the interplay between the structural complexity of the NA andthe adsorption regime imposed by the nanoparticle surface chemistry.Therefore, different colloidal substrates can provide complementaryspectroscopic information.</p>","PeriodicalId":29803,"journal":{"name":"ACS Applied Optical Materials","volume":"4 7","pages":"2013–2027"},"PeriodicalIF":3.4,"publicationDate":"2026-07-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148650879","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}

{"title":"Asymmetric Bilayer Films for Directional Control and Spectral Conversion of Persistent Luminescence","authors":"Jia Cheng Li,&nbsp;Andrew P. Kinsman,&nbsp;Zhenzhong Cai,&nbsp;Wai-Tung Shiu,&nbsp;Kristin Goodger,&nbsp;Zhifeng Ding,&nbsp;Joe B. Gilroy,&nbsp;Lijia Liu","doi":"10.1021/acsaom.6c00247","DOIUrl":"10.1021/acsaom.6c00247","url":null,"abstract":"<p>Persistent luminescence (PersL) enablesthe storage and delayedrelease of photonic energy, offering opportunities for time-resolvedand excitation-free optical systems. However, PersL phosphors withsufficiently long and bright afterglows for practical applicationsare largely limited to blue or green emission. One approach to overcomingthis limit is to couple PersL phosphors with organic fluorescent dyesto achieve spectral conversion. However, previously reported phosphor-dyesystems remain inefficient because of incomplete energy transfer andresidual phosphor emission. Here, we present a bilayer hybrid photonicstructure design that enables efficient afterglow harvesting and spectralconversion. A blue-emitting Sr₂MgSi₂O₇:Eu²⁺,Dy³⁺ (SMSO) phosphor is coupled witha boron difluoride hydrazone (BODIHY) dye, forming an asymmetric architecturethat selectively filters and re-emits the stored luminescence. Whenviewed from the dye side, the system exhibits PersL exclusively fromthe dye. The bilayer design further introduces direction-dependentphotoluminescence (PL) and afterglow, enabling multiple distinct emissioncolors from only two components. The films are easily fabricated andcompatible with various substrates and exhibit good chemical stability.Thisdesign provides a simple strategy for manipulating the spectral, temporal,and directional characteristics of PersL, with potential relevanceto optical encoding, display, and energy conversion.</p>","PeriodicalId":29803,"journal":{"name":"ACS Applied Optical Materials","volume":"4 7","pages":"2129–2140"},"PeriodicalIF":3.4,"publicationDate":"2026-07-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148650975","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}

{"title":"Donor–Acceptor Covalent Organic Frameworks with Modulated Excitonic Effects for Enhanced Nonlinear Optical Responses","authors":"Jing Cui,&nbsp;Jianquan Wang,&nbsp;Zhaoxuan Fan,&nbsp;Ruijie Jiang,&nbsp;Shaofei Xue,&nbsp;Lijun Gao,&nbsp;Peizhen Liang,&nbsp;Shaoming Fang,&nbsp;Jibin Sun,&nbsp;Liming Zhou","doi":"10.1021/acsaom.6c00306","DOIUrl":"https://doi.org/10.1021/acsaom.6c00306","url":null,"abstract":"<p>Covalent organic frameworks (COFs) have emerged as promisingcandidatesfor third-order nonlinear optical (NLO) applications, owing to theirextended π-conjugation and high structural designability. However,the NLO response mechanism of donor–acceptor (D–A) typeCOFs remains insufficiently understood, particularly regarding theelectronic effects of the donor or acceptor units. In this work, D–Atype COFs were constructed using triazine as the acceptor unit and2,5-dichloroterephthalaldehyde as the donor, namely, <strong>TA-DC</strong>; additionally, <strong>TA-TP</strong> and <strong>TA-DM</strong> were synthesizedby progressively increasing the D–A interaction strength withinthe D–A moieties. The NLO properties of the synthesized D–ACOFs were investigated under nanosecond 532 nm laser excitation, revealingsaturable absorption behavior. Among them, <strong>TA-DM</strong> exhibitedthe highest nonlinear absorption coefficient of −1.69 ×10^–10 m W^–1, whichis 1.97 times that of <strong>TA-DC</strong> (−0.86 × 10^–10 m W^–1). The bandstructures and charge transfer characteristics of three COFs werecalculated using density functional theory (DFT). Results reveal thatthe energy gap (<em>E</em>_g) can be tuned accordingto the D–A interaction strength, with minimum <em>E</em>_g in <strong>TA-DM</strong>. Notably, <strong>TA-DM</strong> alsoexhibits the best activity in electron transfer, and the conductivitytrend of the three COFs is associated with the calculated <em>E</em>_g values of the D–A pairs. UV–visspectroscopy results are consistent with DFT and Z-scan findings.This work provides an effective strategy for clarifying the relationshipbetween the structural design of the D–A COFs and their NLOproperties, offering guidance for the development of COF materialswith optimal NLO performance.</p>","PeriodicalId":29803,"journal":{"name":"ACS Applied Optical Materials","volume":"4 7","pages":"2243–2252"},"PeriodicalIF":3.4,"publicationDate":"2026-07-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148666326","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}

{"title":"DNA-Programmed Core–Shell Nanoparticle Superlattice Crystals with Nanogaps for SERS Sensing","authors":"Taito Ikeuchi,&nbsp;Saki Kozawa,&nbsp;Hiromasa Niinomi,&nbsp;Xu Li,&nbsp;Satoshi Ogawa,&nbsp;Makoto Kuwahara,&nbsp;Tomoya Oshikiri,&nbsp;Kotaro Hiramatsu,&nbsp;Miho Tagawa","doi":"10.1021/acsaom.6c00173","DOIUrl":"10.1021/acsaom.6c00173","url":null,"abstract":"<p>In plasmonics, the formation of aperiodic architectureis crucialto achieve optical functions beyond those of individual nanoparticles.This is also a key challenge in reliable surface-enhanced Raman scattering(SERS) applications, particularly because homogeneous nanostructuresare required for stable detection. A single crystal of a DNA-functionalizednanoparticles (DNA-NP) superlattice is one option to address theseissues. These crystals are composed of DNA and noble metal nanoparticlesarranged in a periodic array. Such crystals enable a high degree ofdesign freedom, structural stability, specific optical properties,and adaptability to applications. In this study, several processeswere conducted to optimize DNA-NP crystals for SERS applications,and their structure and optical enhancement were analyzed. Crystalswere fabricated through self-assembly, followed by Au@Ag core–shellstructure formation at nanoparticles and DNA contraction. A nanogappedperiodic structure with structural order was confirmed by scanningelectron microscopy and small-angle X-ray scattering analyses. Ramanspectroscopy was used to confirm the SERS activity of crystals insolution, and both Rhodamine B and EdU molecules were detected ata concentration of 100 nM. Measurements combining a hyperspectralcamera and dark field microscopy indicated coupling of localized surfaceplasmon resonance in the nanoparticle nanogapped periodic structure.Furthermore, the electrical field distribution obtained by finite-differencetime-domain simulations showed strong field enhancement owing to thenanogapped periodic structure. Our results demonstrated preciselycontrolled nanostructure fabrication, as well as SERS based on near-fieldenhancement originating from nanogaps based on the periodic structureof DNA-NP crystals. From this perspective, we also focused on variousapplications of these crystals by combining them with Raman-basedmeasurement techniques for sensitive and reproducible molecule detectionin solutions and biological environment.</p>","PeriodicalId":29803,"journal":{"name":"ACS Applied Optical Materials","volume":"4 7","pages":"2028–2039"},"PeriodicalIF":3.4,"publicationDate":"2026-07-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148650881","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}

{"title":"Perylene Diimide-Induced Conformational Modulation in Polyfluorene and Its Impact on OLED Device Performance","authors":"Volkan Bozkus,&nbsp;Sevde Nur Utlu,&nbsp;Erkan Aksoy,&nbsp;Canan Varlikli","doi":"10.1021/acsaom.6c00266","DOIUrl":"https://doi.org/10.1021/acsaom.6c00266","url":null,"abstract":"<p>Inthis work, a solution-processable approach is presented to tunethe electroluminescence (EL) characteristics of blue polymer organiclight-emitting diodes (OLEDs) through controlled dopant-polymer interactions.The electroluminescence performance and spectral distribution of apoly(9,9-dioctylfluorenyl-2,7-diyl) end-capped with a polyhedral oligomericsilsesquioxane (BE)-based device are modulated using PVK and PVK/mCP(3:1 wt %) as hole-transporting layers (HTLs) together with traceamounts (0.1 wt %) of perylene diimide (PDI) derivatives with contrastingmolecular geometries; i.e., planar PDIref and sterically hinderedPDI1. The HTL- and PDI-containing devices exhibit up to 6-fold enhancementin external quantum efficiency (EQE) and a 9-fold increase in luminancecompared with pristine BE devices. In addition, the emission spectrumbecomes significantly broader, with a full width at half-maximum of120–132 nm compared with 41 nm for bare BE, accompanied byexcitation-induced shoulders in the 440–520 nm region. Ramanand optical measurements suggest that these changes originate fromPDI-induced modulation of the polyfluorene backbone conformation;the polymer chains evolve toward a more planar geometry without theformation of a distinct β phase, instead an intermediate conformationalstate between the α and β forms.</p>","PeriodicalId":29803,"journal":{"name":"ACS Applied Optical Materials","volume":"4 7","pages":"2188–2195"},"PeriodicalIF":3.4,"publicationDate":"2026-07-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148672548","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}

{"title":"Synthesis of Quaterthiophene-Type Photoconductive Chiral Dopants for Photorefractive Liquid Crystal Blends and Effect of Chiral Structure on Photorefractive Effect","authors":"Miho Kakusaka,&nbsp;Kengo Ishihara,&nbsp;Atsushi Seki,&nbsp;Yusuke Tajima,&nbsp;Khoa Van Le,&nbsp;Yumiko Naka,&nbsp;Takeo Sasaki","doi":"10.1021/acsaom.6c00272","DOIUrl":"10.1021/acsaom.6c00272","url":null,"abstract":"<p>Photoconductive compounds possessing chiral structureswere synthesizedby introducing chiral groups into the photoconductive quaterthiophene.These compounds were incorporated into smectic liquid crystals toprepare photorefractive liquid crystal blends. Depending on the structureof the introduced chiral groups, liquid crystal blends that exhibitedeither both flexoelectricity and ferroelectricity or only flexoelectricitywere obtained. The physical properties and photorefractive effectsof each liquid crystal blend were investigated. Liquid crystal blendsthat did not exhibit ferroelectricity showed a larger photorefractiveeffect. Liquid crystal blends containing quaterthiophene-type photoconductivechiral compounds showed a substantial two-beam coupling gain coefficientof 1300 cm^–1 when irradiated with a 532 nm laser.</p>","PeriodicalId":29803,"journal":{"name":"ACS Applied Optical Materials","volume":"4 7","pages":"2196–2208"},"PeriodicalIF":3.4,"publicationDate":"2026-07-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148612892","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}

{"title":"Engineering Metasurfaces with Tandem Neural Networks: Efficient Inverse Design, Functionality-Preserving Repatterning and Accelerated Simulation","authors":"David M.G. de la Sacristana,&nbsp;Álvaro Ordoño,&nbsp;Agustín M. Galante-Cerviño,&nbsp;Javier Martí,&nbsp;Carlos García-Meca","doi":"10.1021/acsaom.6c00142","DOIUrl":"10.1021/acsaom.6c00142","url":null,"abstract":"<p>Metasurfaces allow for molding electromagnetic wavesin ways unattainablewith conventional materials, enabling compact and efficient devicesacross the entire spectrum. While deep learning-based inverse designhas boosted progress in this field, two challenges remain: the needfor massive simulation data sets and the tendency of generated patternsto be fragmented and difficult to fabricate. This work introducesa tandem neural network (TNN) framework that addresses these issuesand provides additional capabilities by simultaneously implementingthree functionalities: (1) a spectrum-to-pattern inverse designerthat, combining needle-drop initialization and data-augmentation techniques,can be reliably trained with a data set of order ∼7 ×10³, smaller than in many inverse-design studies with highdegrees of freedom, (2) a redesigner that, given a metasurface pattern,generates a different one with the same functionality and new desiredgeometrical characteristics (e.g., simplified, fabrication-ready unitcells), and (3) a forward predictor that can calculate a metasurfaceresponse much faster than a full-wave simulator with similar accuracy.These features rely on the ability of the TNN to exploit the so-callednonuniqueness problem, as well as on the introduction of custom lossfunctions and other distinctive features. The proposed architectureis verified through full-wave simulations and has applications instealth, underwater robotics, Internet of things, and RF, 5G, andlaser communications.</p>","PeriodicalId":29803,"journal":{"name":"ACS Applied Optical Materials","volume":"4 7","pages":"2000–2012"},"PeriodicalIF":3.4,"publicationDate":"2026-07-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148634052","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}

{"title":"Magnetic-Bipolaronic Luminescence Enhancement in a Zero-Dimensional Rare-Earth Metal Ion Doped Manganese Chloride","authors":"Suihao Wang,&nbsp;Yongqiang Zhao,&nbsp;Xiaodong Shen,&nbsp;Quan Zhao,&nbsp;Jiaren Huang,&nbsp;Jiali Fu,&nbsp;Zongmian Yu,&nbsp;Tao Huang,&nbsp;Bingsuo Zou","doi":"10.1021/acsaom.6c00259","DOIUrl":"10.1021/acsaom.6c00259","url":null,"abstract":"<p>Polaron formation has emerged as an important mechanismfor unconventionalluminescence in metal halide semiconductors. Here, we show that incompleterare-earth-ion doping in the zero-dimensional hybrid halide (TMBA)₂MnCl₄ induces magnetic-polaron-mediated emission,rather than conventional local d-d or f-f transitions. Single-crystalstructural analysis reveals that the compounds consist of isolated[MnCl₄]^2– tetrahedra separated by TMBA⁺ cations, forming a zero-dimensional framework. Upon rare-earthincorporation, Mn²⁺ ions retain tetrahedral coordinationwithout the formation of octahedral [MnCl₆] units. Despitepreserving an invariant tetrahedral coordination framework over theentire temperature range, the lattice exhibits a pronounced anisotropicarrangement, giving rise to an effective one-dimensional orientationalmotif embedded within the 0D structure. This structural feature enablescooperative excited-state coupling and leads to antithermal-quenchingluminescence governed by phonon-assisted, photoinduced magnetic correlations.Multiple emissive channels are observed, including Ln–Cl charge-transfer-relatedexcitonic emission (360–385 nm), Mn-centered green emission(∼550 nm) arising from the ⁴T₁→⁶A₁ transition and associated with an exciton magneticbipolaron, and an orange-red emission (∼600 nm) emerging exclusivelyin Ln (La or Ce)-incorporated lattices. In Mn–Ce coexistedsamples, cooperative coupling between Mn-centered magnetic polaronsand Ce-stabilized lattice/electronic polarons produces an enhancedlow-energy radiative channel with pronounced antithermal-quenchingbehavior. Spin-polarized density functional theory calculations supportthe photoinduced localized magnetic alignment underlying these polaron-relatedemissive states. Moreover, the coexistence of Mn–Ce coupledemissive channels enables ratiometric optical emission humidity sensingwith good reversibility and stability, in addition to their spin-relatedluminescence and display functionalities, highlighting the broad applicationpotential of these magnetic bipolaronic systems.</p>","PeriodicalId":29803,"journal":{"name":"ACS Applied Optical Materials","volume":"4 7","pages":"2141–2154"},"PeriodicalIF":3.4,"publicationDate":"2026-07-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148656401","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}

{"title":"Computational Study of Superalkali-Driven Enhancement of Nonlinear Optical Activity in Carbon Nanohoops","authors":"Rehana Bano,&nbsp;Khalida Khalil,&nbsp;Magdalena Małecka,&nbsp;Béla Viskolcz,&nbsp;Béla Fiser","doi":"10.1021/acsaom.6c00087","DOIUrl":"10.1021/acsaom.6c00087","url":null,"abstract":"<p>Nonlinear optical (NLO) materials have garnered considerableattentionacross various fields due to their versatile applications. In thiswork, the potential of Li₃O, Na₃O, and K₃O complexed [6]cycloparaphenylene ([6]CPP) and methylene-bridged[6]cycloparaphenylene (MB[6]CPP) nanohoops as promising NLO candidateshas been systematically explored using density functional theory.The geometric, electronic, linear, and nonlinear optical propertiesof these designed complexes have been investigated. All designed nanohoopsexhibited excellent thermodynamic stability, with binding energiesreaching up to −93.23 kcal/mol. Remarkably, superalkali complexationhas significantly reduced the HOMO–LUMO energy gaps (3.21 eV)compared to the pristine systems and primarily due to the formationof HOMO levels, as confirmed by the TDOS and PDOS analyses. The absorptionanalysis reflects that the superalkali-based CPPs have an absorptionmaximum in the visible to near-infrared region, 728–1280 nm.Furthermore, the superalkali-complexed nanohoops displayed outstandingNLO responses, with the Li₃O@MB[6]CPP complex showing thehighest first hyperpolarizability value of 1.62 × 10⁵ au. Moreover, dynamic first hyperpolarizabilities were also calculatedat the four commonly used wavelengths to further validate the results.These findings highlight the potential of superalkali-complexed [6]CPPnanohoops as advanced NLO materials with possible applications acrossvarious cutting-edge photonic and optoelectronic technologies.</p>","PeriodicalId":29803,"journal":{"name":"ACS Applied Optical Materials","volume":"4 6","pages":"1661–1676"},"PeriodicalIF":3.4,"publicationDate":"2026-06-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148651010","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}