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Advancing Material Stability Prediction: Leveraging Machine Learning and High-Dimensional Data for Improved Accuracy
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作者 Aasim Ayaz Wani 《Materials Sciences and Applications》 2025年第2期79-105,共27页
Predicting the material stability is essential for accelerating the discovery of advanced materials in renewable energy, aerospace, and catalysis. Traditional approaches, such as Density Functional Theory (DFT), are a... Predicting the material stability is essential for accelerating the discovery of advanced materials in renewable energy, aerospace, and catalysis. Traditional approaches, such as Density Functional Theory (DFT), are accurate but computationally expensive and unsuitable for high-throughput screening. This study introduces a machine learning (ML) framework trained on high-dimensional data from the Open Quantum Materials Database (OQMD) to predict formation energy, a key stability metric. Among the evaluated models, deep learning outperformed Gradient Boosting Machines and Random Forest, achieving up to 0.88 R2 prediction accuracy. Feature importance analysis identified thermodynamic, electronic, and structural properties as the primary drivers of stability, offering interpretable insights into material behavior. Compared to DFT, the proposed ML framework significantly reduces computational costs, enabling the rapid screening of thousands of compounds. These results highlight ML’s transformative potential in materials discovery, with direct applications in energy storage, semiconductors, and catalysis. 展开更多
关键词 High-Throughput Screening for material Discovery Machine Learning Data-Driven Structural stability Analysis AI for Chemical Space Exploration Interpretable ML Models for material stability Thermodynamic Property Prediction Using AI
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Nonlinear thermo-mechanical stability of eccentrically stiffened functionally graded material sandwich doubly curved shallow shells with general sigmoid law and power law according to third-order shear deformation theory
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作者 D.V.DUNG D.T.DONG 《Applied Mathematics and Mechanics(English Edition)》 SCIE EI CSCD 2017年第2期191-216,共26页
In this paper, the nonlinear analysis of stability of functionally graded ma- terial (FGM) sandwich doubly curved shallow shells is studied under thermo-mechanical loads with material properties obeying the general ... In this paper, the nonlinear analysis of stability of functionally graded ma- terial (FGM) sandwich doubly curved shallow shells is studied under thermo-mechanical loads with material properties obeying the general sigmoid law and power law of four ma- terial models. Shells are reinforced by the FGM stiffeners and rest on elastic foundations. Theoretical formulations are derived by the third-order shear deformation theory (TSDT) with the von Karman-type nonlinearity taking into account the initial geometrical im- perfection and smeared stiffener technique. The explicit expressions for determining the critical buckling load and the post-buckling mechanical and thermal load-deflection curves are obtained by the Galerkin method. Two iterative algorithms are presented. The effects of the stiffeners, the thermal element, the distribution law of material, the initial imper- fection, the foundation, and the geometrical parameters on buckling and post-buckling of shells are investigated. 展开更多
关键词 functionally graded material (FGM) sandwich double curved shallow shell thermo-mechanical stability FGM stiffener elastic foundation
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INSTABILITY AND DISPERSIVITY OF WAVE PROPAGATION ININELASTIC SATURATED/UNSATURATED POROUS MEDIA
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作者 李锡夔 张俊波 张洪武 《Applied Mathematics and Mechanics(English Edition)》 SCIE EI 2002年第1期35-52,共18页
A model based on the Biot theory for simulating coupled hydro-dynamic behavior in saturated-unsaturated porous media was utilized with integration of the inertial coupling effect between the solid-fluid phases of the ... A model based on the Biot theory for simulating coupled hydro-dynamic behavior in saturated-unsaturated porous media was utilized with integration of the inertial coupling effect between the solid-fluid phases of the media into the model. Stationary instability and dispersivity of wave propagation in the media in one-dimensional problem were analyzed. The effects of the following factors on stationary, instability and dispersivity were discussed. They are the viscous and inertial couplings between the solid and the fluid phases, compressibility of the mixture composed of solid grains and pore fluid, the degree of saturation, visco-plastic (rate dependent inelastic) constitutive behavior of the solid skeleton under high strain rate. results and conclusion obtained by the present work will provide some bases or clues for overcoming the difficulties in numerical modelling of wave propagation in the media subjected to strong and shock loading. 展开更多
关键词 porous media wave propagation visco-elastoplasticity material stability DISPERSIVITY hydro-dynamic coupling
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A field experimental study of lignin sand stabilizing material(LSSM) extracted from spent-liquor of straw pulping paper mills 被引量:9
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作者 WANGHan-jie LIJing +1 位作者 LUXiao-zhen JINYong-can 《Journal of Environmental Sciences》 SCIE EI CAS CSCD 2005年第4期650-654,共5页
A new technique was introduced for sand stabilization and re-vegetation by use of lignin sand stabilizing material(LSSM). LSSM is a reconstructed organic compound with lignin as the most dominant component from the ex... A new technique was introduced for sand stabilization and re-vegetation by use of lignin sand stabilizing material(LSSM). LSSM is a reconstructed organic compound with lignin as the most dominant component from the extracts of black-liquor issued by straw pulp paper mills. Unlike the polyvinyl acetate or foamed asphalt commonly used for dune stabilization, the new material is plant-friendly and can be used with virescence actions simultaneously. The field experimental study was conducted since 2001 in China's Northwest Ningxia Hui Autonomous Region and has been proved that LSSM is effective in stabilizing the fugitive dunes, making the arenaceous plants survive and the bare dune vegetative. The advisable solution concentration is 2% and the optimal field spraying quantity is 2 5 L/m^2 The soil nutrients of the stabilized and greened dune, such as organic matter, available phosphorous and total nitrogen are all increased compared with the control treatment, which is certainly helpful to the growth of arenaceous plants. The technique is worthwhile to be popularized because it is provided not only a new method for desertification control but also an outlet for cleaning contaminants issued from the straw paper mills. 展开更多
关键词 experimental study lignin sand stabilizing material(LSSM) black-liquid straw pulp paper mills
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A Mini Review: Can Graphene Be a Novel Material for Perovskite Solar Cell Applications? 被引量:5
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作者 Eng Liang Lim Chi Chin Yap +2 位作者 Mohammad Hafizuddin Hj Jumali Mohd Asri Mat Teridi Chin Hoong Teh 《Nano-Micro Letters》 SCIE EI CAS 2018年第2期92-103,共12页
Perovskite solar cells(PSCs) have raised research interest in scientific community because their power conversion efficiency is comparable to that of traditional commercial solar cells(i.e., amorphous Si, GaAs,and CdT... Perovskite solar cells(PSCs) have raised research interest in scientific community because their power conversion efficiency is comparable to that of traditional commercial solar cells(i.e., amorphous Si, GaAs,and CdTe). Apart from that, PSCs are lightweight, are flexible, and have low production costs. Recently, graphene has been used as a novel material for PSC applications due to its excellent optical, electrical, and mechanical properties. The hydrophobic nature of graphene surface can provide protection against air moisture from the surrounding medium, which can improve the lifetime of devices. Herein, we review recent developments in the use of graphene for PSC applications as a conductive electrode,carrier transporting material, and stabilizer material. By exploring the application of graphene in PSCs, a new class of strategies can be developed to improve the device performance and stability before it can be commercialized in the photovoltaic market in the near future. 展开更多
关键词 Perovskite solar cells GRAPHENE Conductive electrode Carrier transporting material Stabilizer material Performance and stability
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Stabilized multifunctional phase change materials based on carbonized Cu-coated melamine foam/reduced graphene oxide framework for multiple energy conversion and storage 被引量:7
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作者 Zhicong Hu Yongjin Zou +4 位作者 Cuili Xiang Lixian Sun Fen Xu Menghe Jiang Sensen Yu 《Carbon Energy》 SCIE CAS 2022年第6期1214-1227,共14页
The leakage of organic phase change materials(OPCMs)at temperatures above their melting point severely limits their large-scale application.The introduction of porous supports has been identified as an efficient leaka... The leakage of organic phase change materials(OPCMs)at temperatures above their melting point severely limits their large-scale application.The introduction of porous supports has been identified as an efficient leakageproofing method.In this study,a novel carbonized Cu-coated melamine foam(MF)/reduced graphene oxide(rGO)framework(MF/rGO/Cu-C)is constructed as a support for fabricating stabilized multifunctional OPCMs.MF serves as the supporting material,while rGO and Cu act as functional reinforcements.As a thermal energy storage material,polyethylene glycol(PEG)is encapsulated into MF/rGO/Cu-C through a vacuum-assisted impregnation method to obtain PEG@MF/rGO/Cu-C composite with excellent comprehensive performance.PEG@MF/rGO/Cu-C exhibits high phase change enthalpies of 148.3 J g^(-1)(melting)and 143.9 J g^(-1)(crystallization),corresponding to a high energy storage capability of 92.7%.Simultaneously,MF/rGO/Cu-C endues the composite with an enhanced thermal conductivity of 0.4621Wm^(-1) K^(-1),which increases by 463%compared to that of PEG@MF.Furthermore,PEG@MF/rGO/Cu-C displays great light-to-thermal and electric-to-thermal conversion capabilities,thermal cycle stability,light-tothermal cycle stability,and shape stability,showing promising application prospects in different aspects. 展开更多
关键词 Cu-coated network melamine foam PEG reduced graphene oxide stabilized multifunctional phase change materials
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Durability Properties of Materials and Mixture Composition of Bitumen Stabilized Materials 被引量:2
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作者 TWAGIRA M E JENKINS J K 《武汉理工大学学报》 CAS CSCD 北大核心 2010年第17期215-226,共12页
Bitumen Stabilized Materials (BSMs) are widely recognized as environmentally friendly through significantly reduced energy consumption,reduced emissions and reuse of high percentage of RAP and recycled pavement materi... Bitumen Stabilized Materials (BSMs) are widely recognized as environmentally friendly through significantly reduced energy consumption,reduced emissions and reuse of high percentage of RAP and recycled pavement materials. In order for these materials to be cost effective,their life-cycle performance needs to be proven. Durability of BSMs is a long-term phenomena that requires consideration during mix design. Time is very important variable for performance consideration under field conditions. The factors that influence durability and long-term performance of BSMs include the mineral aggregates,binder and mixture compositions. In this study,the important,but less understood aspects of durability properties of BSMs were investigated. These include wear and tear of mineral aggregates,age-hardening of binder (foamed bitumen and bitumen emulsion) and moisture susceptibility of typical mix composition. The wear and tear was investigated using Durability Mill Index (DMI) test,binder ageing was investigated for short and long-term effect,and moisture susceptibility was investigated by pulsing water pressures using new device i.e. moisture induction simulation test (MIST). The accelerated moisture conditioning simulates field conditions whereafter retained shear properties are evaluated. The results found that durability of mineral aggregates is significantly influences by the type and nature of mineral composition. The ageing of binder occurred in both short and long-term conditions,with short-term effects being dominating the foamed bitumen properties during laboratory production. Moisture susceptibility is significantly influenced by the mix compositions of aggregates blends with and without RAP,with different bitumen binder types (foamed bitumen or bitumen emulsion) and active filler type (cement or lime) and contents. The evaluation and ranking of mixes which are resistant and susceptible to moisture damage was done using retained cohesion (RC) after dry and wet monotonic triaxial testing. 展开更多
关键词 durability properties bitumen stabilized materials moisture susceptibility ageing
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Experimental study on thermal and mechanical properties of tailings-based cemented paste backfill with CaCl_(2)·6H_(2)O/expanded vermiculite shape stabilized phase change materials 被引量:2
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作者 Xiaoyan Zhang Tianrun Cao +3 位作者 Lang Liu Baoyun Bu Yaping Ke Qiangqiang Du 《International Journal of Minerals,Metallurgy and Materials》 SCIE EI CAS CSCD 2023年第2期250-259,共10页
CaCl_(2)·6H_(2)O/expanded vermiculite shape stabilized phase change materials(CEV)was prepared by atmospheric impregnation method.Using gold mine tailings as aggregate of cemented paste backfill(CPB)material,the ... CaCl_(2)·6H_(2)O/expanded vermiculite shape stabilized phase change materials(CEV)was prepared by atmospheric impregnation method.Using gold mine tailings as aggregate of cemented paste backfill(CPB)material,the CPB with CEV added was prepared,and the specific heat capacity,thermal conductivity,and uniaxial compressive strength(UCS)of CPB with different cement-tailing ratios and CEV addition ratios were tested,the influence of the above variables on the thermal and mechanical properties of CPB was analyzed.The results show that the maximum encapsulation capacity of expanded vermiculite for CaCl_(2)·6H_(2)O is about 60%,and the melting and solidification enthalpies of CEV can reach 98.87 J/g and 97.56 J/g,respectively.For the CPB without CEV,the specific heat capacity,thermal conductivity,and UCS decrease with the decrease of cement-tailing ratio.For the CPB with CEV added,with the increase of CEV addition ratio,the specific heat capacity increases significantly,and the sensible heat storage capacity and latent heat storage capacity can be increased by at least 10.74%and 218.97%respectively after adding 12%CEV.However,the addition of CEV leads to the increase of pores,and the thermal conductivity and UCS both decrease with the increase of CEV addition.When cement-tailing ratio is 1:8 and 6%,9%,and 12%of CEV are added,the 28-days UCS of CPB is less than 1 MPa.Considering the heat storage capacity and cost price of backfill,the recommended proportion scheme of CPB material presents cement-tailing ratio of 1:6 and 12%CEV,and the most recommended heat storage/release temperature cycle range of CPB with added CEV is from 20 to 40℃.This work can provide theoretical basis for the utilization of heat storage backfill in green mines. 展开更多
关键词 CaCl_(2)·6H_(2)O/expanded vermiculite shape stabilized phase change materials cemented paste backfill thermal property mechanical property
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The Stabilizing Role of Material Structure in Scientific Practice
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作者 Anna Estany 《Journal of Philosophy Study》 2012年第6期398-410,共13页
Knowledge of the environment is essential for the survival of organisms; but those organisms have to have the capacity to stabilize such knowledge. The aim of this article is to analyze the various strategies for stab... Knowledge of the environment is essential for the survival of organisms; but those organisms have to have the capacity to stabilize such knowledge. The aim of this article is to analyze the various strategies for stabilizing human knowledge, with a special focus on its material anchors and their interactions with other stabilization means. In particular, I consider how such stabilization is reflected in scientific activity and practice, and what its repercussions are for the models of science that have dominated the philosophical landscape of the 20th century. My starting hypothesis will be that the role of material anchors in stabilizing conceptual blends is analogous to that of technology in grounding scientific knowledge. The framework I adopt with regard to conceptualization is that of Fauconnier and Turner (2002) on conceptual blends. Just as technology intervenes in scientific practice in conjunction with conceptual elements, so do material anchors, which conjoin other non-material strategies of knowledge stabilization. Endowing knowledge with a material basis may be understood firstly as an element (sometimes a key element) for representing knowledge and offering an explanation, and secondly as a way of providing a scientific hypothesis with empirical grounding. It is this second sense that connects with scientific experimentation and the use of instruments and technology. 展开更多
关键词 conceptual blends material anchors naturalized philosophy of science social distributed cognition CONCEPTUAL social and material strategies of stabilization the role of technology in scientific experimentation
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Thermal Cycling Stability of Mg-25Al-15Zn-14Cu PCM
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作者 范晓明 lei chang +2 位作者 liu chenhui fang dong cheng xiaomin 《Journal of Wuhan University of Technology(Materials Science)》 SCIE EI CAS 2016年第6期1363-1367,共5页
Thermal cycling tests of repeated melting/freezing processes were performed to check the thermal stability of Mg-25Al-15Zn-14 Cu alloy as phase change thermal storage material(PCM). Latent heat storage capacity and ... Thermal cycling tests of repeated melting/freezing processes were performed to check the thermal stability of Mg-25Al-15Zn-14 Cu alloy as phase change thermal storage material(PCM). Latent heat storage capacity and phase transition temperature of the PCMs were determined by differential scanning calorimetry(DSC) technique as a function of repeated thermal cycles such as 0, 100, 200, and 1000. The present work also comprised the investigation of the density and microstructure of Mg-25Al-15Zn-14 Cu alloy before and after thermal cycles by using the hydrostatic method and optical microscopy(OM), X-ray diffraction(XRD), and electron probe microanalysis(EPMA), respectively. The results show that the melting temperature of alloy after 1000 thermal cycles is 415.1 ℃ and the latent heat value is 190.4 J/g. Compared with the original alloy, the phase transition temperature will increase by 1.87% and the value of phase change latent heat will decrease by 7.35%, which are in a suitable range. Therefore, Mg-25Al-15Zn-14 Cu alloy has a good thermal reliability in terms of the change in its thermal properties with respect to thermal cycling for 1000, and can be used for a middle-temperature thermal storage utility. 展开更多
关键词 thermal stability phase change thermal storage material Mg-based alloy
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Development of a Soil Stabilizer for Road Subgrade Based on Original Phosphogypsum 被引量:6
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作者 Zenghuan Gu Aiguo Fang +5 位作者 Sudong Hua Qingzhou Zhao Lidong Sun Fan Xia Liying Qian Xiaojian Ren 《Journal of Renewable Materials》 SCIE EI 2021年第2期253-268,共16页
The research used industrial by-products original phosphogypsum(PG)as the main raw material,slag(SG)and Portland cement(PC)as auxiliary materials,and the optimal additive amount was determined according to the compres... The research used industrial by-products original phosphogypsum(PG)as the main raw material,slag(SG)and Portland cement(PC)as auxiliary materials,and the optimal additive amount was determined according to the compressive strength value of the sample.Comprehensively evaluate the water resistance and volume stability of the samples,and determine the best formula for new roadbed stabilized materials.The results showed that when the weight ratio of PG,slag and cement was OPG:SG:PC=6:3:1,and mixed with 5%micro silica fume(MSF)and 3‰hydroxypropyl methyl cellulose(HPMC),the sample’s comprehensive performance was the best,specifically,the sample’s compressive strength in 60 days reached 28.8 MPa,the softening coefficient reached 0.9,and the expansion rate was stable at about−0.2%.In addition,the mechanism of action of enhancers MSF and HPMC was analyzed according to use Vicat device,X-ray diffractometer and scanning electron microscope.The best formula SP3GH3 has the best curing effect on soil.The 28-day unconfined compressive strength(UCS)of the sample reached 2.4 MPa,the expansion rate was less than 0.09%,and the water stability coefficient was above 0.79,which was higher than that of the samples cured by traditional cement and lime during the same period. 展开更多
关键词 Original phosphogypsum subgrade stabilized material compressive strength softening coefficient expansion rate
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Improved performance and air stability of perovskite solar cells based on low-cost organic hole-transporting material X60 by incorporating its dicationic salt 被引量:2
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作者 Jishuang Qu Xiaoqing Jiang +5 位作者 Ze Yu Jianbo Lai Yawei Zhao Maowei Hu Xichuan Yang Licheng Sun 《Science China Chemistry》 SCIE EI CAS CSCD 2018年第2期172-179,共8页
The development of an efficient, stable, and low-cost hole-transporting material (HTM) is of great significance for perovskite solar cells (PSCs) from future commercialization point of view. Herein, we specifically sy... The development of an efficient, stable, and low-cost hole-transporting material (HTM) is of great significance for perovskite solar cells (PSCs) from future commercialization point of view. Herein, we specifically synthesize a dicationic salt of X60 termed X60(TFSI)2, and adopt it as an effective and stable "doping" agent to replace the previously used lithium bis(trifluoromethanesulfonyl)imide (LiTFSI) for the low-cost organic HTM X60 in PSCs. The incorporation of this dicationic salt significantly increases the hole conductivity of X60 by two orders of magnitude from 10-6 to 10-4 S cm-1. The dramatic enhancement of the conductivity leads to an impressive power conversion efficiency (PCE) of 19.0% measured at 1 sun illumination (100 mW cm-2, AM 1.5 G), which is comparable to that of the device doped with LiTFSI (19.3%) under an identical condition. More strikingly, by replacing LiTFSI, the PSC devices incorporating X60(TFSI)2 also show an excellent long-term durability under ambient atmosphere for 30 days, mainly due to the hydrophobic nature of the X60(TFSI)2 doped HTM layer,which can effectively prevent the moisture destroying the perovskite layer. The present work paves the way for the development of highly efficient, stable, and low-cost HTM for potential commercialization of PSCs. 展开更多
关键词 perovskite solar cells hole-transporting materials X60 stability sustainable energy
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Fatigue damage rules of cement stabilized materials under the multi-scale perspective:Combined approach of simulations and measurements
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作者 Kun Xi Shi Dong +2 位作者 Hainian Wang Xiaokang Zhao Jinyi Jiang 《Journal of Traffic and Transportation Engineering(English Edition)》 2025年第3期497-521,共25页
Cement stabilized materials(CSM)are widely used in pavement base layers,where fatigue damage is inevitable throughout their service life.Due to their significant heterogeneity as multiphase composite materials,a multi... Cement stabilized materials(CSM)are widely used in pavement base layers,where fatigue damage is inevitable throughout their service life.Due to their significant heterogeneity as multiphase composite materials,a multi-scale approach is essential for studying their fatigue damage.This paper aims to propose a combined approach of simulations and measurements.This approach can characterize the multiphase and heterogeneity properties of CSM and reveal their fatigue damage rules.Firstly,the strength and fatigue performance of CSM were tested,leading to the development of a macroscopic modulus fatigue damage model.Secondly,a pre-and post-fatigue test X-ray computed tomography method with maintained loading was developed to capture the internal meso-structure of CSM.The trainable Weka segmentation was used to provide an accurate meso-structure of CSM for discrete element model(DEM).Thirdly,microscopic testing results were utilized to calibrate the contact parameters of the DEM.The virtually generated aggregate methods for DEM were proposed to enrich the specimens.Finally,virtual fatigue tests were conducted to investigate the fatigue damage rules and to extend the macroscopic modulus fatigue damage model.The results revealed that the fatigue damage rules of CSM accumulate nonlinearly.From a macroscopic perspective,the decay in modulus follows an Scurve across three stages.From a mesoscopic perspective,the average radius coefficient of DEM bonded contacts decreases at an accelerating decay rate.The method proposed in this study reveals the fatigue damage rules under varying stress ratios and cement contents,and develops a simulation based fatigue life prediction equation of CSM.This study offers a reliable numerical technique for modeling and analyzing the fatigue damage rules of composite materials. 展开更多
关键词 Cement stabilized materials Fatigue damage rules Discrete element model Modulus decay Multi-scale perspective
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Appending triphenyltriazine to 1,10-phenanthroline: a robust electron-transport material for stable organic light-emitting diodes 被引量:5
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作者 Guang Jin Jun-Zhe Liu +7 位作者 Jian-Hua Zou Xiao-Lan Huang Meng-Jiao He Ling Peng Ling-Ling Chen Xu-Hui Zhu Junbiao Peng Yong Cao 《Science Bulletin》 SCIE EI CSCD 2018年第7期446-451,共6页
There has been an increasing demand for high-performance and cost-effective organic electron-transport materials for organic light-emitting diodes (OLEDs). In this contribution, we present a simple compound 3-(3-(... There has been an increasing demand for high-performance and cost-effective organic electron-transport materials for organic light-emitting diodes (OLEDs). In this contribution, we present a simple compound 3-(3-(4,6-diphenyl-l,3,5-triazin-2-yl)phenyl)-1,10-phenanthroline through the facile Pd-catalyzed coupling of a triphenyltriazine boronic ester with 3-hromo-1,10-phenanthroline. It shows a high Tg of 112℃. The ultraviolet photoelectron spectroscopy measurements reveal a deep HOMO level of -6.5 eV. The LUMO level is derived as -3.0 eV, based on the optical bandgap. The low-temperature solid-state phosphorescent spectrum gives a triplet energy of -2.36eV. n-Doping with 8-hydroxyquinolatolithium (Liq, 1:1) leads to considerably improved electron mobility of 5.2 × 10 -6 -5.8 × 10 -5 cm2 v-1 S-1 at E=(2-5) × 10 5Vcm -1, in contrast with the triarylphosphine oxide- phenantroline molecular conjugate we reported previously. It has been shown that through optimizing the device structure and hence suppressing polaron-exciton annihilation, introducing this single Liq-doped electron-transport layer could offer high-efficiency and stable phosphorescent OLEDs. 展开更多
关键词 Electron transport materials Organic light-emitting diodes Phenanthroline Device stability Triazine
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