Boron Atoms Research Articles

The Investigation of Fe─F Bond Chemistry on Structural Stability for Highly Durable Layered Na2FePO4F Cathode

AbstractLayered iron (Fe) ‐based fluorophosphates, Na2FePO4F (NFPF) stands for a cost‐effective and voltage‐advantageous cathode material for sodium‐ion batteries. Nevertheless, the lack of stability imposes constraints on its development and the decay mechanism remains shrouded in ambiguity. Herein, this work proposes the breakup of Fe─F bond in octahedral dimer accountable for the dissolution of redox centers and the formation of electrochemically inert phase, ultimately leading to the deterioration of electrochemical stability. To verify and address this, Boron (B) atoms situated in interstitial positions of PO4 tetrahedra appearing trigonal BO3 can be specifically targeted to enhance bond covalency and tailor electronic rearrangements at Fe─F bonds, thus stabilizing the octahedral dimer structure. This also facilitates rapid Na+ diffusion dynamics and accelerated electronic conductivity. As expected, NFPF‐B exhibits an ultra‐high discharge specific capacity (118.34 mAh g−1 at 0.1C) and excellent long‐term durability (capacity retention of 91.9% after 1000 cycles). The stability of the octahedra dimer is underscored by minimal volume change (2.9%) within the two‐stage biphase reaction of sodium storage mechanism. This work elucidates the enduring degradation mechanism of NFPF from octahedral dimers and offer theoretical guidance for Fe‐based cathode materials with prolonged stability.

Ab Initio Molecular Dynamics Study of Trivalent Rare Earth Rich Borate Glasses: Structural Insights and Formation Mechanisms.

In this work, trivalent rare earth (RE)-rich borate glasses (30 La2O3-70 B2O3, 50 La2O3-50 B2O3, 60 La2O3-40 B2O3, and 50 Y2O3-50 B2O3) were modeled using ab initio molecular dynamics (AIMD) simulations through the melt-quenching route. It was found that the AIMD-derived structures reproduced the experimental structure factors and 11B solid-state nuclear magnetic resonance data. Isolated borate units (monomers, dimers, and trimers) terminated with nonbridging oxygen were found in the structures. Polymer units containing four or more boron atoms were identified with and without three-membered boron rings (3-rings). Increasing the proportion of La2O3 in La2O3-B2O3 glasses resulted in an increased number of isolated units, indicating that La3+ acts as a network modifier, breaking the borate glass network. The formation of these units via the melt-quenching process was detected by labeling boron species at each AIMD step from 1500 to 300 K. Representation with transition matrices clarified the specific reaction routes, leading to the formation of isolated boron units in solid glass. A key finding is the stabilization of polymer units involving 3-ring formation. The formation of isolated units is achieved through the reaction of polymers without 3-rings. The RE coordination structure was thoroughly analyzed from the perspective of shape and symmetry. Reference structures derived from the solution of the Thomson problem were compared to the AIMD-derived coordination structures and crystalline LaBO3 and YBO3. The results highlight the specificity of the Y coordination structure with 3-rings in YBO3, which is not observed in RE borate glasses. The analytical approaches and interpretations used in this study provide insights into the diverse coordination structures of glasses containing heavy elements other than REs.

Simple‐Structure and Anti‐Quenching Deep‐Blue Multi‐Resonance TADF Emitters Enable High‐Efficiency OLEDs with BT.2020 Blue Gamut

AbstractDeveloping highly efficient pure‐blue organic light‐emitting diodes (OLEDs) that meet the stringent BT.2020 standard by using multi‐resonance thermally activated delayed fluorescence (MR‐TADF) materials has long been a formidable challenge. In this study, a strategy is demonstrated for high‐performance blue MR‐TADF emitters by gradually decorating the MR framework with alkyl groups, and subsequently introducing a diarylamino group at the para‐position of boron atom. The proof‐of‐concept molecule, IPrBN‐mCP, exhibits a narrowband deep‐blue emission peaking at 452 nm, with a very narrow full‐width at half maximum (FWHM) of 19 nm in solution, and a remarkably high photoluminescence quantum yield (PLQY) approaching unity in doped films. As a result, OLEDs based on IPrBN‐mCP achieve not only a high maximum external quantum efficiency (EQEmax) of 33.4% but also ultrapure blue emission with a Commission Internationale de L'Eclairage (CIE) y value of 0.046, fully satisfying the BT.2020 blue standard. This represents the first OLED example fully meeting the rigorous color requirements of the BT.2020 blue standard while simultaneously achieving an EQE exceeding 30%.

Theoretical investigation of Diels–Alder reaction mechanism and regioselectivity with functionalized fullerene derivatives

AbstractDensity functional theory (DFT) was used to study the mechanism of Diels–Alder (DA) reaction between 2‐Methyl‐ 1,3 Butadiene (MBD) with B12N12, B6N6C12 and B6C12N6 fullerens in the gas phase. In this mechanism, B‐N bonds of four‐membered and six‐membered rings of nanocages were chosen to react with MBD. Due to the existence of two types of B‐N bonds, two competitive pathways (a and b) were investigated. The effect of the substitution of carbon atoms instead of boron and nitrogen atoms on the stability of the structures and the regioselectivity of the DA reaction was examined. The potential energy of all structures and the activation barrier for all reaction pathways was evaluated. The chemical reactivity of fullerens using the molecular quantum descriptors was assessed. To evaluate the global electron density transfer in transition states (TS) structures, the natural bond orbital (NBO) analysis was performed.

Electronic structure of biochar modified through self-doping with boron, nitrogen and sulfur atoms for rapid and efficient adsorption of COVID-19 drug residues

Self-doping of biochar with various heteroatoms can significantly modify its electronic structure and surface properties, thereby enhancing its adsorption capacity. Allium mongolicum Regel (AM) was a desert herb known for hyperaccumulating boron and possessing a cavity structure. AMAC-3 derived from the pyrolysis of AM, exhibited a high specific surface area (2754 cm2g−1), a larger pore volume (2.513 cm3g−1), an appropriate degree of graphitization (IG/ID = 0.99), and a certain content of heteroatoms (boron, nitrogen and sulfur). AMAC-3 achieved equilibrium adsorption of 20 mg L−1COVID-19 drugs residues within 5–8 min, with equilibrium adsorption capacity ranging from 158 to 195mg g−1 and the drug removal rate between 79 % and 98 %. Furthermore, AMAC-3 maintained high adsorption efficiency in the presence of coexisting anions and spiked real water samples. The shorter adsorption equilibrium time and higher removal rate of AMAC-3 were attributed to the rapid mass transfer in the 3D pores, as well as the rapid binding of more electrons. Boron was the preferred binding site for heteroatom sites due to its electron deficient nature. This study offered insights into the utilization of self-doped heteroatoms for modulating the electronic structure of adsorbent, thereby reducing adsorption equilibrium time and enhancing removal efficiency.

Adsorption of sarin on zigzag boron-nitride nanotubes (BNNTs) via DFT

To find a suitable sensitivity sensor for sarin molecule (GB) as a nerve agent, we have compared and contrasted the adsorption behavior of it on the exterior surfaces of the (4,0), (5,0), (6,0), (7,0) and (8,0) BNNTs, at B3LYP/6-311+G*. The equilibrium distances (RGB-BNNT), Eads., FMOs, Eg, DOS, D.M. (μ) and reactivity index are estimated for the adsorption process of GB on these BNNTs. The RGB-BNNT, Eads. and the electronic properties of the BNNTs are depend on the BNNT diameter and orientation of the GB molecule outside BNNTs. The shorter RGB-BNNT of 1.61 Å and Eads. of −12.58 kcal/mol reveals that the 40O conformer is the most favorable configuration in which oxygen atom of PO in GB molecule is situated above a boron atom of (4,0) BNNT. The longer RGB-BNNT of 3.81 Å and Eads. of −2.31 kcal/mol exhibits that the 80F conformer is the least favorable configuration in which florin atom of PF in GB molecule is situated above a boron atom of (8,0) BNNT. However, adsorption process is exothermic. By increasing of the BNNT’s diameter and in going from (4،0) to (8،0) GB-BNNT complex either for the orientated PO or PF site; Eg and D.M. values are increased via the adsorption process. Henceforth, the designed 40O and 80F systems energetically are anticipated as the most and the least favorable complex, via the strong chemisorption and physisorption, respectively.

Towards highly efficient and stable perovskite solar cells: suppressing ion migration by inorganic boric acid stabilizer

The poor stability of organic-inorganic perovskite solar cells is commonly ascribed to elevated ion migration, stemming from the low electronegativity of iodine. To address this issue, boric acid was chosen as a stabilizer for perovskite thin films. As a Lewis acid, the boric acid has a sp2 hybridized boron atom, which can readily accept a pair of electrons from iodine ion into their vacant unhybridized p orbital, and the formation of the Pb-O bond further increases the iodide migration barrier. The significantly increased barrier of the iodine ion migration was demonstrated by the improved phase stability of the perovskite film under an electric field and the obviously enhanced stability of the perovskite films under strong ultraviolet light. PSCs that included the BA stabilizer were able to achieve an enhanced PCE of 25.52%. The initial efficiency of BA-modified devices remained at 80% even after being aged for 1000hours at 85 ℃ under around 30% relative humidity (RH). When subjected to maximum power point tracking and 20-25% RH, the PCE of BA-modified devices maintained an initial efficiency of 80% after 1500hours.

BODIPY Compounds Substituted on Boron.

BODIPY compounds are important organic dyes with exceptional spectral and photophysical properties and numerous applications in different scientific fields. Their widespread applications have flourished due to their easy structural modifications, which enable the preparation of different molecular structures with tunable spectral and photophysical properties. To date, researchers have mostly devoted their efforts to modifying BODIPY meso-position or pyrrole rings, whereas the substitution of fluorine atoms remains largely unexplored. However, chemistry of the boron atom is possible, and it enables tuning of the photophysical properties of the dyes, without tackling their spectral properties. Furthermore, modifications of boron affect the solubility and aggregation propensity of the molecules. This review article highlights methods for the preparation of 4-substituted compounds and the most important reactions on the boron of the BODIPY dyes. They were divided into reactions promoted by Lewis acid (AlCl3 or BCl3), or bases such as alkoxides and organometallic reagents. By using these two methodologies, it is possible to cleave B-F bonds and substitute them with B-C, B-N, or B-O bonds from different nucleophiles. A special emphasis in this review is given to still underdeveloped photochemical reactions of the boron atom of BODIPY dyes. These reactions have the potential to be used in the development of a new line of BODIPY photo-cleavable protective groups (also known as photocages) with bio-medicinal and photo-pharmacological applications, such as drug delivery.

Probing structural and electrochemical properties of a 2D CoMoO4@hBN nanocomposite as pseudocapacitive electrode for high-performance supercapacitors

The effectiveness of energy storage is largely determined by the electrode material's performance in critical areas. Enhancements in ion transport, cyclic stability, rate capability, and specific capacitance directly boost the supercapacitors' overall performance and broaden their application potential. This study aims to enhance these properties by incorporating hexagonal boron nitride (hBN) into cobalt molybdate (CoMoO4) material in a 1:1 stoichiometric ratio. The CoMoO₄@hBN nanocomposite was synthesized using a hydrothermal method followed by ball milling. The X-ray diffraction (XRD) analysis confirmed the formation of a single-phase CoMoO4@hBN composite, with a significant increase in crystallite size from 18.21 nm in pure CoMoO₄ to 25.6 nm, along with a slight shift in diffraction peaks, indicating enhanced crystallinity and structural defects due to the substitution of oxygen with boron atoms. Raman spectroscopy revealed that the composite retains the characteristic peaks of both CoMoO₄ and hBN, with stable sharp peaks at 936 cm−1 (Mo=O bond) and 1367 cm−1 (E2g peak of hBN) even after 20 depth measurements, confirming successful conjugation and consistent vibrational properties. The X-ray photoelectron spectroscopy (XPS) showed a slight shift in Co 2p and Mo 3d binding energies to higher values, suggesting improved electronic interactions between CoMoO4 and hBN, which could enhance the composite's conductivity. The electrochemical analysis demonstrated that incorporating h-BN significantly boosts the electrode's performance compared to pristine CoMoO4, with about 37 % increase in specific capacitance at 1 A g−1, reduced charge transfer resistance (0.11 Ω), and superior cyclic stability with 96 % capacitance retention after 5000 cycles. These findings indicate that hBN enhances both the electrical conductivity and structural integrity of CoMoO4, positioning the CoMoO4@hBN composite as a promising material for high-performance supercapacitors.

A Long‐Range Disordering RuO2 Catalyst for Highly Efficient Acidic Oxygen Evolution Electrocatalysis

AbstractNon‐iridium acid‐stabilized electrocatalysts for oxygen evolution reaction (OER) are crucial to reducing the cost of proton exchange membrane water electrolyzers (PEMWEs). Here, we report a strategy to modulate the stability of RuO2 by doping boron (B) atoms, leading to the preparation of a RuO2 catalyst with long‐range disorder (LD‐B/RuO2). The structure of long‐range disorder endowed LD‐B/RuO2 with a low overpotential of 175 mV and an ultra‐long stability, which can maintain OER for about 1.6 months at 10 mA cm−2 current density in 0.5 M H2SO4 with almost invariable performance. More importantly, a PEM electrolyzer using LD‐B/RuO2 as the anode demonstrated excellent performance, reaching 1000 mA cm−2 at 1.63 V with durability exceeding 300 h at 250 mA cm−2 current density. The introduction of B atoms induced the formation of a long‐range disordered structure and symmetry‐breaking B−Ru−O motifs, which enabled the catalyst structure to a certain toughness while simultaneously inducing the redistribution of electrons on the active center Ru, which jointly promoted and guaranteed the activity and long‐term stability of LD‐B/RuO2. This study provides a strategy to prepare long‐range disordered RuO2 acidic OER catalysts with high stability using B‐doping to perturb crystallinity, which opens potential possibilities for non‐iridium‐based PEMWE applications.

Predicting potential hard materials in Nb[sbnd]B ternary boride: First-principles calculations

To identify potential superhard materials, we conducted a comprehensive theoretical investigation of the thermodynamic and kinetic stability, mechanical properties, electronic structure, Debye temperatures and melting point of sixteen ternary transition metal borides NbTMBx (x = 1, 2, 4 and TM = Ti, V, Fe, Co, Ni, Zr, Ru, Hf, W, Os) using first-principles methods. Our findings indicate that, with the exception of NbFeB, NbRuB, and NbWB, all other borides exhibit both thermodynamic and kinetic stability. Notably, NbTiB4, NbVB4, NbZrB4 and NbHfB4 demonstrate superior hardness and enhanced resistance to deformation, with NbTiB4 showing an impressive hardness value of 40.84 GPa, positioning it as a promising candidate for superhard materials. Both NbVB4 and NbTiB4 have very high Debye temperatures and melting points and can be used in high temperature environments. We further explored the mechanical properties of NbTiB4 at elevated temperatures by employing a combination of first-principles and quasi-static methods. Our analysis reveals that the elastic constants and moduli of NbTiB4 decrease with increasing temperature. Additionally, bonding analysis indicates that all NbB ternary borides exhibit hybridization involving metallic, ionic, and covalent interactions, resulting in the formation of exceptionally strong covalent bonds between boron atoms.

Ultra-Narrowband Circularly Polarized Luminescence from Multiple 1,4-Azaborine-Embedded Helical Nanographenes.

In this manuscript we present a strategy to achieve ultranarrowband circularly polarized luminescence (CPL) from multiple 1,4-azaborine-embedded helical nanographenes. The impact of number and position of boron and nitrogen atoms in the rigid core of the molecule on optical properties─including absorption and emission maxima, photoluminescence quantum yield, Stokes shift, excited singlet-triplet energy gap and full width at half-maximum (fwhm) for CPL and fluorescence─was investigated. The molecules reported here exhibits ultranarrowband fluorescence (fwhm 16-17.5 nm in toluene) and CPL (fwhm 18-19 nm in toluene). To the best of our knowledge, this is among the narrowest CPL for any organic molecule reported to date. Quantum chemical calculations, including computed CPL spectra involving vibronic contributions, provide valuable insights for future molecular design aimed at achieving narrowband CPL.

Microfluidic Exploitation of Liquid Crystal Properties of Boron Nitride Nanotubes and Enhancing Neutron Shielding with Aligned Structure

Boron nitride nanotubes (BNNTs) are cylindrical nanostructures characterized by alternating boron and nitrogen atoms. Unlike carbon nanotubes (CNT), BNNTs are electrically insulating and exhibit high thermal stability and neutron shielding capabilities. Their unique tubular structure enables the formation of 1D arrays, which can achieve a nematic liquid crystal phase, ideal for fabricating high‐density structures. However, the widespread application of BNNTs has been hindered by challenges in purifying and dispersing high‐purity BNNTs. This study aims to exploit the liquid crystal properties of BNNTs by generating high‐purity BNNT dispersions through a series of dispersion and purification processes. Furthermore, this study utilizes microfluidics technology to encapsulate the BNNT dispersions. Using this approach, the transition of liquid crystal phases in relation to BNNT concentration is efficiently examined. This process results in the production of high‐density BNNT films characterized by pronounced anisotropy, which in turn provides significant thermal neutron shielding effects.

Direct oxygen insertion into C-C bond of styrenes with air.

Skeletal editing of single-atom insertion to basic chemicals has been demonstrated as an efficient strategy for the discovery of structurally diversified compounds. Previous endeavors in skeletal editing have successfully facilitated the insertion of boron, nitrogen, and carbon atoms. Given the prevalence of oxygen atoms in biologically active molecules, the direct oxygenation of C-C bonds through single-oxygen-atom insertion like Baeyer-Villiger reaction is of particular significance. Herein, we present an approach for the skeletal modification of styrenes using O2 via oxygen insertion, resulting in the formation of aryl ether frameworks under mild reaction conditions. The broad functional-group tolerance and the excellent chemo- and regioselectivity are demonstrated in this protocol. A preliminary mechanistic study indicates the potential involvement of 1,2-aryl radical migration in this reaction.

π-Complexes Derived from Non-classical Diboriranes: Side-on vs. End-on Carbonylative Ring Expansion.

Unlike cyclopropanes, the analogous B2C species, the diboriranes, tend to adopt non-classical Hückel-aromatic structures with bridging moieties R between the boron atoms. The coordination of the thus generated cyclic 2e- π-system to transition metals is completely unexplored. We here report that complexation of non-classical diboriranes cyclo-μ-RB2Dur2CPh (R = H, SnMe3; Dur = 2,3,5,6-tetramethylphenyl) to Fe(CO)3 fragments allows for the carbonylative ring expansion of the B2C ring to either four- or five-membered rings depending on the nature of the BRB 3-center-2-electron bond (3c2e): the H-bridged diborirane (R = H) initially reacts with Fe2(CO)9 to the allylic π-complex with an agostic BH/Fe interaction. Subsequent formal hydroboration of CO from excess Fe2(CO)9 results in the side-on ring expansion to a five-membered B2C2O ring, coordinated to the Fe(CO)3 moiety. In contrast, in case of the stannyl-bridged diborirane (R = SnMe3) under the same conditions, CO is added end-on to the B-B bond with the carbon terminus formally inserting into the B2Sn 3c2e-bond. The two carbonylative ring expansion products can also be described as nido and closo clusters, respectively, according to the Wade-Mingos rules.

New Polymorphic Varieties of Boron Nitride with Diamond-Like TA-Type Phases

In this work, a theoretical study of new polymorphic varieties of boron nitride, which have diamond-like structures with boron and nitrogen atoms in equivalent structural positions, was carried out. The model construction of new phases of boron nitride was performed in the process of crosslinking precursor nanostructures. Single-walled boron nitride nanotubes with chirality indices (3;0), (4;0), and (6;0) were chosen as precursors for the model construction of diamond-like phases. Using the density functional theory method in the generalized gradient approximation, the possibility of stable existence of three new structural varieties of boron nitride with a diamond-like structure was established: BN-TA4, BN-TA5, BN-TA6. The structure of the BN-TA7 diamond-like phase turned out to be unstable and, in the process of geometric optimization, was transformed into the initial structure, a boron nitride nanotube (6;0). As a structural characteristic, the bulk density of the new polymorphs was determined, which is in the range from 2.613 to 3.0836 g/cm3. The sublimation energy of new polymorphic varieties ranges from 17.16 to 17.63 eV/(BN). The value of the band gap near the Fermi energy varies from 5.37 to 5.74 eV.

Carbon-Substituted Amines of the Cobalt Bis(dicarbollide) Ion: Stereochemistry and Acid-Base Properties.

Organic amines are found to be abundant in natural living systems. They also constitute an inestimable family of building blocks available in drug design. Considering the man-made cluster [(1,2-C2B9H11)2-3,3'-Co(III)]- ion (1-) and its application as an emerging unconventional pharmacophore, the availability of the corresponding amines has been limited and those with amino groups attached directly to carbon atoms have remained unknown. This paper describes the synthesis of compounds containing one or two primary amino groups attached to the carbon atoms of the cobaltacarborane cage that are accessible via the reduction of newly synthesized azides or via the Curtius rearrangement of the corresponding acyl azide. This substitution represents the first members of the series of azides and primary amines with functional groups bound directly to the carbon atoms of the cage. As expected, the absence of the linker along with the presence of the bulky anionic polyhedral ion leads to a significant alteration of the chemical and physicochemical properties. On a broader series of amines of the ion 1- we have thus observed significant differences in the acidity of the amino groups, depending on whether these are attached to the carbon or boron atoms of the cage, or the C-substituted amines contain an aliphatic linker of variable length. The compounds are relevant for potential use as cobalt bis(dicarbollide) structural blocks in medicinal chemistry and material science. Our study includes single-crystal X-ray diffraction (XRD) structures of both amines and a discussion of their stereochemical and structural features.

Building organic-inorganic heterojunction NiCo2O4/h-BN toward artificial photosynthesis—Boron as hole

To convert CO2 and water into organic chemicals via photoelectrocatalytic (PEC) reduction of CO2 under mild conditions is considered to be one of promising methods to address a series of problems like climate change and energy crisis caused by over-emission of CO2. Herein, the organic-inorganic heterojunctions were designed and fabricated by using organic h-BN and inorganic NiCo2O4 as precursors. The optimal NiCo2O4@h-BN-6 heterojunction exhibited impressive performance in CO2 reduction, yielding C2+ chemicals with 100 % selectivity in a rate of 28.5 μM cm−2 h−1. This phenomenon is attributed to the structural feature of three active sites of nitrogen in a unique hexacycle like benzene, which benefit the carbon-carbon coupling among the intermediates. The first observed *N-H species suggest that the N sites can adsorb protons and electrons and convert them into highly active hydrogen atoms. The verification experiments demonstrate that the material will oxidize intermediates to acetic acid where boron atoms are presented as holes in semiconductor. The isotopic labeling experiments of 13CO2 and H218O verified that the products were derived from CO2 and water. The key active intermediates such as *CHO, *=CO, and *COCHO in the synthetic process of C2+ products had been confirmed by operando FTIR spectra and DFT calculations.

The influence of carbon content to the band gap of ABC stacked trilayer hybridized graphene and hexagonal boron nitride

The influence of carbon content on the band gap of ABC stacked trilayer hybridized graphene and hexagonal boron nitride (h-BNC) are calculated by first-principles calculations. The formation energy results indicate that the configurations with cluster of boron(B) and nitrogen(N) atoms are more stable than that with separate. By calculating the band structures of seven doping models, we found that the band gap reduces with the ascendance of carbon atom concentration. With the increase of the carbon atom content, the optical absorption peak shifts to longer wavelength range. Combined with the band structure results, the red-shift is due to the reduction of the bandgap with the increase of the carbon atom content. The density of states, charge densities and Mulliken populations suggest that the collapse of the band gap is attributed to the charge transfer between atoms in the seven doping models of the h-BNC system. This work is valuable for the band structure engineering of h-BNC.

Twisted Structure Induced Solid-State Fluorescence and Room-Temperature Phosphorescence from Furan-Based Carbon Dots.

Boron doping can effectively induce solid-state fluorescence (SSF) in carbon dots (CDs); however, research on the intrinsic mechanism underlying this phenomenon is lacking. Herein, a design strategy for boron-doped furan-based CDs is proposed, CDs with aggregation-induced emission (AIE) properties are synthesized, and the mechanism by which boron atom dopants induces SSF and room-temperature phosphorescence (RTP) is elucidated. The morphology and structural characterization of the CDs indicate that boron doping leads to structural twisting of the CDs. The AIE phenomenon of CDs arises from the inhibition of the twisted structure motions and a reduction in the nonradiative relaxation rate during the aggregation process. In addition, CDs with twisted structures exhibit a smaller overlap between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO), effectively reducing the singlet-triplet splitting energy (ΔEST). CDs embedded in microcrystalline cellulose (MCC) exhibit green RTP because the nonradiative transitions are suppressed, and the excited triplet species remain stable. For the first time, this study reveals the structure-activity relationship between the twisted structure and optical properties of CDs, providing a new approach for the preparation of solid-state light-emitting CDs.