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| 1 | Research on microstructure in as-cast 7A55 aluminum alloy and its evolution during homogenization显示文摘The microstructure of the as-cast 7A55 aluminum alloy and its evolution during homogenization were investigated by means of optical microscopy (OM), scanning electron microscopy (SEM), energy dispersive spectroscopy (EDS), X-ray diffraction (XRD), and differential scanning calorimetry (DSC) analysis. The results indicate that the microstructure of the as-cast 7A55 aluminum alloy mainly consists of the dendritic network of aluminum solid solution, Al/AlZnMgCu eutectic phases, and intermetallic compounds MgZn2, Al2CuMg, Al7Cu2Fe, and Al23CuFe4. After homogenization at 470°C for 48 h, Al/AlZnMgCu eutectic phases are dissolved into the matrix, and a small amount of high melting-point secondary phases were formed, which results in an increasing of the starting melting temperature of 7A55 aluminum alloy. The high melting-point secondary phases were eliminated mostly when the homogenization time achieved to 72 h. Therefore, the reasonable homogenization heat treatment process for 7A55 aluminum alloy ingots was chosen as 470°C/72 h. | LV Xinyu GUO Erjun LI Zhihui WANG Guojun | 2011 | Rare Metals2011，30，6： | 8 |
| 2 | Tuning the intermolecular interaction of A_(2)-A_(1)-D-A_(1)-A_(2) type non-fullerene acceptors by substituent engineering for organic solar cells with ultrahigh V_(OC) of ~1.2 V显示文摘For non-fullerene acceptors(NFAs)with linear A_(2)-A_(1)-D-A_(1)-A_(2) backbone,there are three kinds of possible intermolecular interaction,A_(1)-A_(1),A_(1)-A_(2) and A_(2)-A_(2) stacking.Hence,it is a huge challenge to control this interaction and investigate the effect of intermolecular stacking model on the photovoltaic performance.Here,we adopt a feasible strategy,by utilizing different substituent groups on terminal A2 unit of dicyanomethylene rhodanine(RCN),to modulate this stacking model.According to theoretical calculation results,the molecule BTA3 with ethyl substituent packs via heterogeneous interaction between A_(2) and A_(1) unit in neighboring molecules.Surprisingly,the benzyl group can effectively transform the aggregation of BTA5 into homogeneous packing of A_(2)-A_(2) model,which might be driven by the strong interaction between benzyl and A1(benzotriazole)unit.However,different with benzyl,phenyl end group impedes the intermolecular interaction of BTA4 due to the large steric hindrance.When using a BTA-based D-π-A polymer J52-F as donor according to“Same-A-Strategy”,BTA3-5 could achieve ultrahigh open-circuit voltage(VOC)of 1.17–1.21 V.Finally,BTA5 with benzyl groups realized an improved power conversion efficiency(PCE)of 11.27%,obviously higher than that of BTA3(PCE=9.04%)and BTA4(PCE=5.61%).It is also worth noting that the same trend can be found when using other four classic p-type polymers of P3HT,PTB7,PTB7-Th and PBDB-T.This work not only investigates the intermolecular interaction of A_(2)-A_(1)-D-A_(1)-A_(2) type NFAs for the first time,but also provides a straightforward and universal method to change the interaction model and improve the photovoltaic performance. | Xiaochen Wang Ailing Tang Jing Yang Mengzhen Du Jianfeng Li Gongqiang Li Qiang Guo Erjun Zhou | 2020 | Science China Chemistry2020，63，11： | 5 |
| 3 | Non-contact cylindrical rotating triboelectric nanogenerator for harvesting kinetic energy from hydraulics显示文摘Hydraulics provide a unique and widely existed mechanical energy source around us,such as in water or oil pipes,and sewers.Here,a non-contact cylindrical rotating triboelectric nanogenerator(TENG)was developed to harvest the mechanical energy from water flows.Operation of the TENG was based on the non-contact free-rotating between a curved Cu foil and a flexible nanostructured fluorinated ethylene propylene(FEP)polymer film.The free-standing distance between two rotating interfaces avoided abrading of electrode materials.The TENG was able to effectively convert mechanical energy of the water flow into electricity.When driven by water flow,the output voltage and current of the TENG reached 1,670 V and 13.4 uA,respectively.Without any energy storage component,the produced electricity could instantaneously power 12 white light emitting diodes(LEDs)bulbs and a digital timer.This non-contact rotating TENG would provide new opportunities for harvesting energy from many types of hydraulics as a self-sustainable power source for sensing,detection,and protection. | Nan Zhang Cheng Qin Tianxing Feng Jun Li Zhirui Yang Xiupeng Sun Erjun Liang Yanchao Mao Xudong Wang | 2020 | Nano Research2020，13，7： | 4 |
| 4 | BHMT Gene Polymorphisms as Risk Factors for Cleft Lip and Cleft Palate in a Chinese Population显示文摘Objective Convincing evidence suggests a link between increased risk of nonsyndromic cleft lip with or without cleft palate (NSCL/P) and low intake of folic acid by the mother during pregnancy. The present study was designed to explore if genetic variation in the betaine‐homocysteine methyltransferase (BHMT) gene contributes to NSCL/P. Methods DNA was obtained from 166 individuals with NSCL/P and 285 healthy subjects. Three known single nucleotide polymorphisms (SNPs) present in the BHMT gene (rs651852, rs3797546, and rs3733890) were investigated by real‐time PCR‐based TaqMan genotyping. Results Neither allelic nor genotypic association was found between NSCL/P and SNPs rs651852 and rs3733890. SNP rs3797546 did not show allelic association with NSCL/P; however, a higher proportion of NSCL/P patients carry the CC genotype compared with the TT+CT genotype (P=0.020, OR=2.10, 95% CI=1.11‐3.95). Conclusion Our study suggests that polymorphism rs3797546 in the BHMT gene may confer genetic risk of NSCL/P in a recessive manner. | HU Ying CHEN ErJun MU Yue LI JinLu CHEN RenJi | 2011 | Biomedical and Environmental Sciences2011，24，2： | 3 |
| 5 | Integrated histopathological,lipidomic,and metabolomic profiles reveal mink is a useful animal model to mimic the pathogenicity of severe COVID-19 patients显示文摘Severe acute respiratory syndrome coronavirus 2(SARS-CoV-2)is transmitted on mink farms between minks and humans in many countries.However,the systemic pathological features of SARS-CoV-2-infected minks are mostly unknown.Here,we demonstrated that minks were largely permissive to SARS-CoV-2,characterized by severe and diffuse alveolar damage,and lasted at least 14 days post inoculation(dpi).We first reported that infected minks displayed multiple organ-system lesions accompanied by an increased inflammatory response and widespread viral distribution in the cardiovascular,hepatobiliary,urinary,endocrine,digestive,and immune systems.The viral protein partially co-localized with activated Mac-2+macrophages throughout the body.Moreover,we first found that the alterations in lipids and metabolites were correlated with the histological lesions in infected minks,especially at 6 dpi,and were similar to that of patients with severe and fatal COVID-19.Particularly,altered metabolic pathways,abnormal digestion,and absorption of vitamins,lipids,cholesterol,steroids,amino acids,and proteins,consistent with hepatic dysfunction,highlight metabolic and immune dysregulation.Enriched kynurenine in infected minks contributed to significant activation of the kynurenine pathway and was related to macrophage activation.Melatonin,which has significant anti-inflammatory and immunomodulating effects,was significantly downregulated at 6 dpi and displayed potential as a targeted medicine.Our data first illustrate systematic analyses of infected minks to recapitulate those observations in severe and fetal COVID-19 patients,delineating a useful animal model to mimic SARS-CoV-2-induced systematic and severe pathophysiological features and provide a reliable tool for the development of effective and targeted treatment strategies,vaccine research,and potential biomarkers. | Zhiqi Song Linlin Bao Wei Deng Jiangning Liu Erjun Ren Qi Lv Mingya Liu Feifei Qi Ting Chen Ran Deng Fengdi Li Yunpeng Liu Qiang Wei Hong Gao Pin Yu Yunlin Han Wenjie Zhao Junjun Zheng Xujian Liang Fuhe Yang Chuan Qin | 2022 | Signal Transduction and Targeted Therapy2022，7，2： | 2 |
| 6 | Textured BaTi2O5 ceramic synthesized by laser rapid solidification method and its dielectric properties显示文摘 | Junji Zhang Jumei Yu Mingju Chao Erjun Liang Mingyu Li Dechuan Li | 2012 | Journal of Materials Science2012，，3： | 1 |
| 7 | The first application of isoindigo-based polymers in non-fullerene organic solar cells显示文摘Although isoindigo(IID)-based polymers can realize high charge mobility,these materials are currently confined to fullerenebased organic solar cells(OSCs).Herein,we designed a pair of alternative D-π-A type copolymers,PE71 and PE72,to expand the application in non-fullerene OSCs,where benzo[1,2-b:4,5-b′]thiophene(BDT),thieno[3,2-b]thiophene(TT)and IID units were used as D,A andπ-bridge,respectively.The aim of optimizing the length of alkyl chains on TT bridge is to ensure polymer solubility,crystallinity as well as miscibility with acceptor molecules.We find that PE71 and PE72 exhibit similar optical and electronic properties,but PE71 with shorter hexyl chain tends to aggregate into fiber-like structure.In the end,Y6 is selected as the electron acceptor because of suitable energy levels and complementary absorption spectrum.Finally,PE71:Y6 device realizes a power conversion efficiency(PCE)of 12.03%,which is obviously higher than that of PE72:Y6 device(9.74%)and is also the highest value for IID-based photovoltaic polymers.The charge transport,molecular aggregation,film morphology and energy loss analysis were systematically investigated.The improved photovoltaic performance of PE71:Y6 mainly originates from the better interpenetrating network structure toward facilitating exciton seperation and free charge carrier transportation.Our results indicate that IID-based D-π-A polymers can also be utilized in non-fullerene OSCs and the alkyl chains on the thieno[3,2-b]thiopheneπ-bridge have a vital effect on the photovoltaic performance. | Bao Zhang Ning An Hongbo Wu Yanfang Geng Yanming Sun Zaifei Ma Weiwei Li Qiang Guo Erjun Zhou | 2020 | Science China Chemistry2020，63，9： | 1 |
| 8 | Integral Lift- ing and Seismic Isolation Retrofil of Great Hall of Nan- jing Museum显示文摘 | Tong Guo Erjun Wu Aiqun Li | 2012 | Journal of Performance of Construc- ted Facilities2012，，6： | 1 |
| 9 | Interracial dilational vis- coelasticity and foam stability in quaternary ammonium gemini surfactant systems influence of intermoleeular hydrogen bonding 显示文摘 | Wu Xiaona Zhao Jianxi Li Erjun | 2011 | Colloid and Polymer Science2011，289，9： | 1 |
| 10 | Enhancing the activity of FeNi bimetallic electrocatalysts on overall water splitting by Nd_(2)O_(3)-induced FeNi lattice contraction显示文摘The development of high-efficiency and cost-effective bifunctional electrocatalysts for overall water splitting remains a formidable challenge.Herein,FeNi-Nd_(2)O_(3) nanoparticles anchored on N-doped carbon nanotubes(FeNi-Nd_(2)O_(3)/NCN) are designed for highly effective overall water splitting via a facile two-step hydrothermal approach.The synthetic FeNi-Nd_(2)O_(3) hetero-trimers(Fe 2p-Ni 2p-Nd 3d orbital coupling)on NCN achieve excellent oxygen evolution reaction(OER) and hydrogen evolution reaction(HER) activities with overpotentials of 270 and 120 mV at 10 mA cm^(-2) in 1 M KOH solution.Moreover,a small voltage of 1.52 V at 10 mA cm^(-2) is achieved when FeNi-Nd_(2)O_(3)/NCN is assessed as bifunctional catalyst for overall water splitting,which is superior to the typically integrated Pt/C and RuO_(2) counterparts(1.54 V at 10 mA cm^(-2)).The related characterizations including X-ray absorption fine structure(XAFS)spectroscopy show that the remarkably improved activity is originated from Nd_(2)O_(3)-induced FeNi bimetallic lattice contraction.Furthermore,density functional theory(DFT) calculations indicate that the lattice contraction reduces binding energies of intermediates by downshifting the position of FeNi bimetallic d-band center relative to the Fermi level to optimize catalytic performance.Therefore,the Nd_(2)O_(3)-induced FeNi bimetallic lattice contraction may provide a new perspective for designing and synthesizing innovative catalytic systems. | Jiajia Li Yunong Qin Tianyu Tan Qiancheng Zhu Bo Ouyang Erjun Kan Wenming Zhang | 2023 | Journal of Energy Chemistry2023，，12： | 0 |
| 11 | Selective fluorination on donor and acceptor for management of efficiency and energy loss in non-fullerene organic photovoltaics显示文摘Although fluorination has been proved effective to modulate optoelectronic properties and film morphology,knowledge of managing power conversion efficiency(PCE)and energy loss(Eloss)of organic photovoltaics(OPVs)by selective fluorination on the donor and/or acceptor is lacking.Herein we designed and synthesized three 1,2,3-benzotriazole(BTA)-based linear polymers(PE45,PE46 and PE47)with different numbers of fluorine atom substitution on the conjugated phenyl side chain.Two classic non-fullerene acceptors(NFAs)Y5(without fluorination)and Y6(with fluorination)were utilized to manage the device efficiency and energy loss.The results revealed that increasing fluorine substitutions on polymer donor improved the OPV efficiencies when the fluorinated Y6 was used as the acceptor,whereas decreased the PCEs when the non-fluorinated Y5 was used as the acceptor.The energy loss declined with the growing fluorine substitutions on polymer donor,and Y5 systems gave the lower values in comparison with the corresponding Y6 cases.It turns out that PE47:Y6 achieved the highest PCE of 15.58%with an open-circuit voltage(VOC)of 0.84 V(Eloss=0.56 e V)due to the highest and balanced hole/electron mobilities,suppressed bimolecular recombination and fibril network morphology,which is the highest value in the BTA-based polymers.Furthermore,PE47:Y5 attained an ultralow non-radiative energy loss of 0.15 e V,which is one of the lowest values among the reported OPVs.Our work could not only give a direct path on how to manage the efficiency and energy loss by selective fluorination on donor and acceptor,but also show a deep understanding on charge generation,transport and collection induced by selective fluorination. | You Chen Peng Lei Yanfang Geng Ting Meng Xiangyu Li Qingdao Zeng Qing Guo Ailing Tang Yufei Zhong Erjun Zhou | 2023 | Science China Chemistry2023，66，4： | 0 |
| 12 | High-density triple-phase contact points for enhanced photocatalytic CO_(2) reduction to methanol显示文摘The efficiency of photocatalytic CO_(2) reduction reaction(PCRR)is restricted by the low solubility and mobility of CO_(2) in water,poor CO_(2) adsorption capacity of catalyst,and competition with hydrogen evolution reaction(HER).Recently,hydrophobic modification of the catalyst surface has been proposed as a potential solution to induce the formation of triple-phase contact points(TPCPs)of CO_(2)(gas phase),H_(2) O(liquid phase),and catalysts(solid phase)near the surface of the catalyst,enabling direct delivery of highly concentrated CO_(2) molecules to the active reaction sites,resulting in higher CO_(2) and lower H+surface concentrations.The TPCPs thus act as the ideal reaction points with enhanced PCRR and suppressed HER.However,the initial synthesis of triple-phase photocatalysts tends to possess a lower bulk density of TPCPs due to the simple structure leading to limited active points and CO_(2) adsorption sites.Here,based on constructing a hydrophobic hierarchical porous TiO_(2)(o-HPT)with interconnected macropores and mesopores structure,we have significantly increased the density of TPCPs in a unit volume of the photocatalyst.Compared with hydrophobic macroporous TiO_(2)(o-MacPT)or mesoporous TiO_(2)(o-MesPT),the o-HPT with increased TPCP density leads to enhanced photoactivity,enabling a high methanol production rate with 1111.5μmol g^(−1) h^(−1) from PCRR.These results emphasize the significance of high-density TPCPs design and propose a potential path for developing efficient PCRR systems. | Hanwen Jian Kaiming Deng Tongyu Wang Chengxi Huang Fang Wu Hailing Huo Bo Ouyang Xuan Liu Jingjing Ma Erjun Kan Ang Li | 2024 | Chinese Chemical Letters2024，35，2： | 0 |
| 13 | Nitrogen doped porous carbon-based bifunctional oxygen electrocatalyst with controllable phosphorus content for zinc-air battery显示文摘The controllable construction of non-noble metal based bifunctional catalysts with high activities towards oxygen reduction reaction(ORR)and oxygen evolution reaction(OER)is of great significance,but remains a challenge.Herein,we reported an effective method to synthesize cobalt-nitrogen doped mesoporous carbon-based bifunctional oxygen electrocatalyst with controllable phosphorus content(Co-N-P_(X)-MC,X=0.5,1.0,1.5,2.0).The mesoporous carbon substrate endowed the asprepared samples with more exposed active surface(236.50 m^(2)·g^(−1))and the most appropriate doping ratio of phosphorus had been investigated to be 1.5(Co-N-P1.5-MC).For ORR,Co-N-P1.5-MC exhibited excellent catalytic activity with more positive onset potential(1.01 V)and half-wave potential(0.84 V)than the other samples.For OER,Co-N-P1.5-MC also showed a low overpotential of 415 mV.Combining experimental results and density-functional theory(DFT)calculations,the outstanding bifunctional catalytic performance of Co-N-P1.5-MC was due to the synergistic cooperation between the P and N dopants,which could reduce the reaction barriers and was favorable for ORR and OER.Moreover,the Zn-air battery using Co-N-P1.5-MC as the cathode showed remarkable battery performance with high stability(could operate stably for over 160 h at 10 mA·cm^(−2))and maximum power density(119 mW·cm^(−2)),demonstrating its potential for practical applications.This work could provide significant enlightenment towards the design and construction of bifunctional oxygen electrocatalyst for next-generation electrochemical devices. | Shichang Cai Zihan Meng Gaojie Li Yu An Yapeng Cheng Erjun Kan Bo Ouyang Haining Zhang Haolin Tang | 2023 | Nano Research2023，16，4： | 0 |
| 14 | Room-temperature vertical ferroelectricity in rhenium diselenide induced by interlayer sliding显示文摘One variety of ferroelectricity that results from lateral relative movements between the adjacent atomic layers is referred to as sliding ferroelectricity,which generates an interfacial charge transfer and hence a polarization reversal.The mechanism of sliding ferroelectricity existent in van der Waals crystals is quite distinct from the conventional ferroelectric switching mechanisms mediated by ion displacement.It creates new possibilities for the design of two-dimensional(2D)ferroelectrics since it can be achieved even in non-polar systems.Before 2D ferroelectrics can be widely employed for practical implementations,however,there is still significant work to be done on several fronts,such as exploring ferroelectricity possibly in more potential 2D systems.Here,we report the experimental observation of room-temperature robust vertical ferroelectricity in layered semiconducting rhenium diselenide(ReSe_(2)),a representative member of the transition metal dichalcogenides material family,based on a combined research of nanoscale piezoresponse and second harmonic generation measurements.While no such ferroelectric behavior was seen in 1L ReSe_(2),2L ReSe_(2)exhibits vertical ferroelectricity at ambient environment.Based on density-functional theory calculations,we deduce that the microscopic origin of ferroelectricity for ReSe_(2)is uncompensated vertical charge transfer that is dependent on in-plane translation and switchable upon interlayer sliding.Our findings have important ramifications for the ongoing development of sliding ferroelectricity since the semiconducting properties and low switching barrier of ReSe2 open up the fascinating potential for functional nanoelectronics applications. | Fang Li Jun Fu Mingzhu Xue You Li Hualing Zeng Erjun Kan Ting Hu Yi Wan | 2023 | Frontiers of physics2023，18，5： | 0 |
| 15 | Side chain engineering of quinoxaline-based small molecular nonfullerene acceptors for high-performance poly(3-hexylthiophene)-based organic solar cells显示文摘Poly(3-hexylthiophene)(P3HT)is one of the most used semiconducting polymers for organic photovoltaics because it has potential for commercialization due to its easy synthesis and stability.Although the rapid development of the small molecular non-fullerene acceptors(NFAs)have largely improved the power conversion efficiency(PCE)of organic solar cells(OSCs)based on other complicated p-type polymers,the PCE of P3HT-based OSCs is still low.In addition,the design principle and structure-properties correlation for the NFAs matching well with P3HTare still unclear and need to be investigated in depth.Here we designed a series of NFAs comprised of acceptor(A)and donor(D)units with an A2-A1-D-A1-A2 configuration.These NFAs are abbreviated as Qx3,Qx3 b and Qx3c,where indaceno[1,2-b:5,6-b′]dithiophene(IDT),quinoxaline(Qx)and 2-(1,1-dicyanomethylene)rhodanine serve as the middle D,bridged A1 and the end group A2,respectively.By subtracting the phenyl side groups appended on both IDT and Qx skeletons,the absorption spectra,energy levels and crystallinity could be regularly modulated.When paired with P3 HT,three NFAs show totally different photovoltaic performance with PCEs of 3.37%(Qx3),6.37%(Qx3b)and 0.03%(Qx3 c),respectively.From Qx3 to Qx3b,the removing of phenyl side chain in the middle IDT unit results in the increase of crystallinity and electron mobility.However,after subtracting all the grafted phenyl side groups on both IDT and Qx units,the final molecule Qx3 c exhibits the lowest PCE of only 0.03%,which is mainly attributed to the serious phase-separation of the blend film.These results demonstrate that optimizing the substituted position of phenyl side groups for A2-A1-D-A1-A2 type NFAs is vital to regulate the optoelectronic property of molecule and morphological property of active layer for high performance P3HT-based OSCs. | Bo Xiao Qianqian Zhang Gongqiang Li Mengzhen Du Yanfang Geng Xiangnan Sun Ailing Tang Yingliang Liu Qiang Guo Erjun Zhou | 2020 | Science China Chemistry2020，63，2： | 0 |
| 16 | Engineering Vacancy-Atom Ensembles to Boost Catalytic Activity toward Hydrogen Evolution显示文摘The dissociation of water is the rate-determining step of several energy-relating reactions due to high energy barrier in homolysis of H-O bond.Herein,engineering vacancy-atom ensembles via injecting oxygen vacancy(V O)into single facet-exposed TiO_(2)-Pd catalyst to form V_(O)-Pd ensemble is proposed and implemented.The outstanding activity of as-prepared catalyst,1.5-PdTV_(O),toward water dissociation is established with a turnover frequency of 240 min^(−1) in ammonia borane hydrolysis at 298 K.Density functional theory simulation suggests that the V_(O)-Pd ensemble is responsible for the high intrinsic catalytic activity.Water molecules tend to be dissociated on V_(O) sites and ammonia borane molecules on Pd atoms.Those H atoms from water dissociation on V_(O) combine with H atoms from ammonia borane on Pd atoms to generate H_(2).This insights into engineering vacancy-atom ensembles catalysis provide a new avenue to design catalytic materials for important energy chemical reactions. | Ruofan Shen Yanyan Liu Hao Wen Xianli Wu Zhikun Peng Sehrish Mehdi Tao Liu Huanhuan Zhang Shuyan Guan Erjun Liang Baojun Li | 2023 | Energy & Environmental Materials2023，6，1： | 0 |
| 17 | Enhanced charge separation by continuous homojunction with spatially separated redox sites for hydrogen evolution显示文摘Photocatalytic hydrogen generation represents a promising strategy for the establishment of a sustainable and environmentally friendly energy reservoir.However,the current solar-to-hydrogen conversion efficiency is not yet sufficient for practical hydrogen production,highlighting the need for further research and development.Here,we report the synthesis of a Sn-doped TiO_(2)continuous homojunction hollow sphere,achieved through controlled calcination time.The incorporation of a gradient doping profile has been demonstrated to generate a gradient in the band edge energy,facilitating carrier orientation migration.Furthermore,the hollow sphere’s outer and inner sides provide spatially separated reaction sites allowing for the separate acceptance of holes and electrons,which enables the rapid utilization of carriers after separation.As a result,the hollow sphere TiO_(2)with gradient Sn doping exhibits a significantly increased hydrogen production rate of 20.1 mmol·g^(−1)·h^(−1).This study offers a compelling and effective approach to the designing and fabricating highly efficient nanostructured photocatalysts for solar energy conversion applications. | Mingyuan Yu Tongyu Wang Chengxi Huang Fang Wu Xuan Liu Hailing Huo Hanwen Jian Zikun Liang Jingjing Ma Erjun Kan Ang Li | 2023 | Nano Research2023，16，10： | 0 |
| 18 | Polymer Photovoltaic Cells显示文摘 | Jianhui Hou Chunhe Yang Erjun Zhou Chang He Zhan' ao Tan Youjun He Yongfang Li | 2005 | 复旦学报(自然科学版)2005，44，5： | 0 |
| 19 | Nature of spin-lattice coupling in two-dimensional CrI_(3) and CrGeTe_(3)显示文摘Spin-lattice (SL) coupling plays an important role in spintronic applications given its effects on magnetic,ferroelectric,optical,and thermodynamic properties.Experiments and theoretical calculations have revealed a large SL coupling effect in CrGeTe_(3) and CrI_(3) monolayers.However,the microscopic origin of SL coupling in these systems is still unclear.In this work,we develop a systematic method to explore the atomistic mechanism of SL coupling based on the density functional theory.We find that the first-and second-order SL couplings in ternary system CrGeTe_(3) are considerably stronger than those in binary system CrI_(3).For the first-order SL coupling,the Cr ions of the magnetic pair and Ge ions positively contribute to the strain enhancement of ferromagnetism in CrGeTe_(3).However,the Cr ions provide a negative contribution in CrI_(3).Furthermore,our tight-binding analysis suggests that the p-d hopping in CrGeTe_(3) gradually decreases with the tensile strain,rapidly enhancing the ferromagnetism under the tensile strain.The large frequency shifts in CrGeTe_(3) are caused by the large second-order exchange derivatives (one type of second-order SL coupling) of the Cr ions of the magnetic pair. | Jing Li JunSheng Feng PanShuo Wang ErJun Kan HongJun Xiang | 2021 | Science China(Physics,Mechanics & Astronomy)2021，64，8： | 0 |
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