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单层Cs_(2)PbI_(2)Cl_(2)中点缺陷的形成与稳定性

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原子与分子物理学报 2025年第5期42卷 130-136页

作者：何诗颖赵宇清邹代峰许英廖雨洁禹卓良湖南科技大学物理与电子科学学院湘潭411201 智能传感器与新型传感器材料湖南省重点实验室湘潭411201 湖南理工学院物理与电子科学学院岳阳414006

Cs_(2)PbI_(2)Cl_(2)是卤化铅钙钛矿材料的新成员,由于其高的光吸收系数和长的载流子迁移距离等优异的光电物理性能,在太阳能电池、光电探测器、场效应晶体管以及发光二极管等领域受到广泛的关注.其中光电材料及器件的优良特性由电子结... 详细信息

Cs_(2)PbI_(2)Cl_(2)是卤化铅钙钛矿材料的新成员,由于其高的光吸收系数和长的载流子迁移距离等优异的光电物理性能,在太阳能电池、光电探测器、场效应晶体管以及发光二极管等领域受到广泛的关注.其中光电材料及器件的优良特性由电子结构决定,而钙钛矿的点缺陷对电子结构具有重要的调控,且单层Cs_(2)PbI_(2)Cl_(2)中点缺陷的研究尚且缺乏.本文基于密度泛函理论的第一性原理计算,对单层Cs_(2)PbI_(2)Cl_(2)的铯空位、碘空位、氯空位、铯替代铅、碘替代铯、碘替代铅、碘替代氯、氯替代铯、氯替代铅和氯替代碘的缺陷形成能和稳定性进行了研究.结果表明:在富铅和缺铅条件下,碘替代氯和氯替代碘的缺陷形成能偏低,且氯替代碘能有效降低体系总能,提高体系稳定性.在缺铅条件下铯空位缺陷形成能低于富铅条件,在缺铅条件下更易形成铯空位;富铅和缺铅条件下对碘替代氯和氯替代碘的缺陷形成能基本无影响.上述研究结果有助于理解点缺陷对钙钛矿材料稳定性的影响,同时也为未来实验上设计基于Cs_(2)PbI_(2)Cl_(2)的高效的光电子器件提供理论依据.

关键词：单层Cs_(2)PbI_(2)Cl_(2) 形成能点缺陷稳定性

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体相二硫化铼中点缺陷的形成与稳定性

原子与分子物理学报 2025年第5期42卷 143-150页

二硫化铼是过渡金属二硫族化合物的成员,由于层间的范德华作用、合适的带隙、高的光吸收系数和长的载流子迁移距离在光电子研究领域引起广泛的关注.其中光电材料及器件的优良特性由电子结构决定,而半导体的缺陷能级对电子结构具有重要... 详细信息

二硫化铼是过渡金属二硫族化合物的成员,由于层间的范德华作用、合适的带隙、高的光吸收系数和长的载流子迁移距离在光电子研究领域引起广泛的关注.其中光电材料及器件的优良特性由电子结构决定,而半导体的缺陷能级对电子结构具有重要的调控,且体相二硫化铼的缺陷研究尚且缺乏.本文基于密度泛函理论的第一性原理计算,对体相二硫化铼的铼空位、硫空位、钨掺杂(或替代)铼、钨掺杂硫、锝掺杂铼和锝掺杂硫的缺陷形成能和稳定性进行了研究.结果表明:钨掺杂硫和锝掺杂硫形成深施主能级缺陷,铼空位形成浅施主能级缺陷.在富铼和富硫条件下,钨掺杂铼的缺陷形成能低且能有效降低体系总能,提高体系稳定性.钨掺杂硫的缺陷虽然能降低体系的总能提高二硫化铼的稳定性,但较大的缺陷形成能表明钨掺杂硫缺陷难以形成.上述研究结果有助于理解缺陷能级对半导体深浅能级和稳定性的影响,同时也为未来实验上设计基于二硫化铼的高效的光电子器件提供理论依据.

关键词：体相二硫化铼形成能缺陷能级稳定性

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Space-borne antenna adaptive anti-jamming method based on gradient-genetic algorithm

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Journal of Systems Engineering and Electronics 2007年第3期18卷 469-475页

作者： Tao Haihong liao Guisheng yu Jiang National Key Lab. of Radar Signal Processing Xidian Univ. Xi'an 710071 P. R. China

A novel space-borne antenna adaptive anti-jamming method based on the genetic algorithm （GA）, which is combined with gradient-like reproduction operators is presented, to search for the best weight for pattern synthesis in radio frequency （RF）. Combined, the GA＇s the capability of the whole searching is, but not limited by selection of the initial parameter, with the gradient algorithm＇s advantage of fast searching. The proposed method requires a smaller sized initial population and lower computational complexity. Therefore, it is flexible to implement this method in the real-time systems. By using the proposed algorithm, the designer can efficiently control both main-lobe shaping and side-lobe level. Simulation results based on the spot survey data show that the algorithm proposed is efficient and feasible.

关键词： space-borne antenna genetic algorithm (GA) gradient-like anti-jamming pattern synthesis.

Vapor-liquid equilibrium modeling for binary system of R152a/R1234ze(E)

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Chinese Journal of Chemical Engineering 2023年第10期62卷 124-131页

作者： Chuang Pan yuande Dai Yiwu Yi yu liao School of Advanced Manufacturing Nanchang UniversityNanchang 330031China

At present,the environment impact of refrigerants has been given *** binary mixture R152a/R1234ze(E)is an environmentally friendly refrigerant,which solves problems of poor cooling performance of the R1234ze(E)cycle and flammability of *** order to obtain its basic thermal and physical parameters,it is necessary to carry out vapor-liquid equilibrium(VLE)research,and the cubic equation of states(EOS)is often used in the calculation of the thermodynamic properties of *** this paper,the VLE predicted models for R152a/R1234ze(E)in the temperature range of 298.15-328.15 K were constructed using Soave-Redlich-Kwong(SRK),Peng-Robinson(PR)equations of state(EOS)combined with van der Waals(vd W),Huron-Vidal(HV)mixing rules,*** equilibrium pressures and vapor-phase mole fractions of the models were obtained by calculation,and all four models presented an extreme correlation with the experimental *** it can be concluded that the calculated results of the PR+HV model are closer to the experimental data than those of the other three models,with the average absolute deviation of 0.0027 for vapor-phase mole fraction(AAD(ycal))and the average absolute relative deviation of 0.243%for equilibrium pressure(AARD(pcal)),which provides a basis for accurately calculating the thermophysical properties of the mixture R152a/R1234ze(E).

关键词： Binary mixture Binary interaction coefficient PR+HV model SRK+HV model Vapor-liquid equilibrium

Microstructural strengthening and toughening mechanisms in Fe-containing Ti-6Al-4V:A comparison between homogenization and aging treated states

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Journal of Materials Science & Technology 2022年第4期99卷 114-126页

作者： yu liao Junhua Bai Fuwen Chen Guanglong Xu yuwen Cui Tech Institute for Advanced Materials&College of Materials Science and Engineering Nanjing Tech UniversityNanjing 211816China

Microalloying of Ti–6Al–4V alloy by Fe addition has attracted interest as a promising way to improve castability and comprehensive mechanical *** mission of this work is twofold by employing the experimental examination and the phenomenological analysis,(1)to investigate the effect of Fe addition on the microstructure features and mechanical properties of the Fe-containing Ti–6Al–4V(TC4-xF)alloys subjected to casting and homogenization treatment,and(2)to unveil the critical microstructure features in homogenization,hot-worked and aging treated alloys,respectively,that benefit the yield strength and the fracture *** observations evidence that the addition of 0.5 wt.%Fe is most effective in enhancing the tensile ductility and the modeⅠfracture *** Fe addition up to 0.7–0.9 wt.%results in plateau values of yield and ultimate strengths with some *** analyses screen out the microstructural strengthening and toughening determinants which exhibit distinct sensitivities on Fe content under different processing *** solid solution strengthening is confirmed as the primary effect that governs the yield strength of the homogenization treated TC4-xF alloys,followed by the refined size of colony andαlamella,so does it for the hot-worked and the aging-treated *** strengthening effect of Fe could be further promoted by hot-working but impaired by a prolonged annealing time or a lowered cooling *** type of crack propagation path and theαmorphology are discerned to play their own leading roles in different cases to influence the performance of fracture toughness.A long crack propagation distance that traverses broadα/βlamellae embraces a high crack propagation resistance and gives rise to enhanced fracture *** experimental results enrich the dataset of microstructure features and mechanical properties of Ti–6Al–4V relevant *** upon the phenomenological analysis,the discove

关键词： Ti-6Al-4V Fe microalloying Homogenization Yield strength Fracture toughness Microstructural strengthening/toughening factors

pH-triggered cancer-targeting polymers:From extracellular accumulation to intracellular release

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Nano Research 2023年第4期16卷 5155-5168页

作者： Rizwan Ullah Khan Jinning Shao Jia-yu liao Linghui Qian Institute of Drug Metabolism and Pharmaceutical Analysis Zhejiang Province Key Laboratory of Anti-Cancer Drug ResearchCollege of Pharmaceutical SciencesCancer Center&Hangzhou Institute of Innovative MedicineZhejiang UniversityHangzhou 310058China

Stimuli-responsive polymers are promising to achieve targeted delivery,improved stability during circulation,and controlled release of therapeutic and diagnostic *** them,pH-responsive polymeric nanocarriers have attracted significant attention as pH varies in different body fluids(e.g.,stomach,intestine,and colon)and intracellular organelles(e.g.,endosome,lysosome,and mitochondria)to maintain homeostasis,while distinctive pH changes are also found in certain pathological *** example,the extracellular environment of the tumor is acidic,which can be employed to drive selective *** the internalization process,since most nanocarriers enter cells upon endocytosis where a drop of pH from 6.5 to 5.0 can occur from endosome to lysosome,pH-sensitive groups have been developed for enhanced cargo *** this review,both non-covalent and covalent interactions responsive to pH changes are introduced,with a focus on the structure-property relationship and their applications in cancer targeting and endosomal escape.

关键词： cancer targeting pH-responsive structure-property relationship charge shifting acid-labile linkage

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InSe单层中点缺陷的第一性原理研究

原子与分子物理学报 2025年第6期42卷 167-173页

作者：何诗颖谢瑞恬刘娟邹代峰赵宇清许英廖雨洁湖南科技大学物理与电子科学学院湘潭411201 智能传感器与新型传感器材料湖南省重点实验室湘潭411201 山西大学化学化工学院太原030006 武汉大学动力与机械学院武汉430072

InSe是Ⅲ-Ⅵ族化合物中的主要成员,由于其具有优异的电学性能,在太阳能电池、固体电池组等领域受到广泛的关注.光电材料及器件的优良特性由电子结构决定,而Ⅲ-Ⅵ族化合物中的点缺陷对电子结构具有重要的调控,且单层InSe中点缺陷的Perdew... 详细信息

InSe是Ⅲ-Ⅵ族化合物中的主要成员,由于其具有优异的电学性能,在太阳能电池、固体电池组等领域受到广泛的关注.光电材料及器件的优良特性由电子结构决定,而Ⅲ-Ⅵ族化合物中的点缺陷对电子结构具有重要的调控,且单层InSe中点缺陷的Perdew-Burke-Ernzerhof(PBE)和Heyd-Scuseria-Ernzerhof(HSE)对比研究尚且缺乏.本文基于密度泛函理论的第一性原理计算,对单层InSe的硒空位、铟空位、溴替代硒、硫替代硒、碲替代硒、镓替代铟、锡替代铟和铊替代铟的缺陷形成能和稳定性进行了研究.结果表明:在缺铟和富铟条件下,硫替代硒和镓替代铟的缺陷形成能低且可以有效的降低体系总能,提高体系的稳定性.溴替代硒具有较小的缺陷形成能,但较大的体系总能表明溴替代硒的缺陷体系不稳定.在缺铟条件下易形成铊替代铟缺陷;在富铟条件下易形成碲替代硒缺陷.上述研究结果有助于理解点缺陷对Ⅲ-Ⅵ族化合物稳定性的影响,同时也为未来实验上设计基于InSe的高效的光电子器件提供理论依据.

关键词：单层InSe 稳定性形成能点缺陷

Slow magnetic relaxation and photoluminescence behaviors of dilanthanide complexes bearing N_(8)O_(2)donor macrocyclic ligand

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Journal of Rare Earths 2024年第7期42卷 1298-1303,I0004页

作者： Pei-yu liao yu-Quan Qi Zhen Li Jian-Hua Jia Ming-Liang Tong Key Laboratory of Bioinorganic and Synthetic Chemistry of Ministry of Education School of ChemistrySun Yat-Sen UniversityGuangzhou510006China

On account of the complicated magnetic exchange interactions between lanthanide ions,binuclear lanthanide complexes have broad application prospect in the field of single-molecule ***,it is necessary to develop reasonable bridging ligands to manipulate the directional assembly of binuclear lanthanide ***,we selected the macrocyclic ligand L^(N_(8)O_(2))to build up two new dilanthanide complexes[Ln_(2)(LN_(8)O_(2))(OpyO)_(2)(H_(2)O)2](NO_(3))_(2)(1-Ln,Ln=Dy,Tb;LN_(8)O_(2)=hexamethyl-tetraaza-dioxe-dipyrazolacycloicosaphane-2,9,12,19-tetraene;OpyOH=2-pyridinol-1-oxide).Dynamic magnetic studies show that 1-Dy exhibits slow relaxation behavior under a 1 kOe applied *** fitting analysis of relaxation times gives the effective energy barrier of 38.2 cm^(−1),and reveals that the slow magnetic relaxation behavior is dominated by the Orbach and Raman ***-resolution luminescence emission spectrum indicates the energy gap of 36.8 cm^(−1)between the ground state and the first excited state,consistent with the magnetic measurement results.1-Tb exhibits brilliant characteristic green light emission under UV light *** absolute quantum yield of 1-Tb is 44.8%,and its first-order fitted decay lifetime is 779.21μs at room *** study provides the way for directional construction of high-performance molecular materials with magnetic and optical dual-function.

关键词： Dilanthanide complexes Single-molecule magnets Macrocyclic ligand Photoluminescence behavior Rare earths

Temporal Trend in Lung Cancer Burden Attributed to Ambient Fine Particulate Matter in Guangzhou, China

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Biomedical and Environmental Sciences 2017年第10期30卷 708-717页

作者： liao yu XU Lin LIN Xiao HAO yuan Tao Department of Medical Statistics and Epidemiology School of Public HealthSun Yat-sen UniversityGuangzhou 510080GuangdongChina Sun Yat-sen Global Health Institute Institute of State GovernanceSun Yat-sen UniversityGuangzhou 510275GuangdongChina

Objective To estimate the lung cancer burden that may be attributable to ambient fine particulate matter （PM2.5） pollution in Guangzhou city in China from 2005 to 2013. Methods The data regarding PM2.5 exposure were obtained from the ＆#39;Ambient air pollution exposure estimation for the Global Burden of Disease 2013＇ dataset at 0.1° ×0.1° spatial resolution. Disability-adjusted life years （DALYs） were estimated based on the information of mortality and incidence of lung cancer. Comparative risk analysis and integrated exposure-response function were used to estimate attributed disease burden. Results The population-weighted average concentration of PM2.5 was increased by 34.6% between 1990 and 2013, from 38.37 μg/m3 to 51.31 μg/m^3. The lung cancer DALYs in both men and women were increased by 36.2% from 2005 to 2013. The PM2.5 attributed lung cancer DALYs increased from 12105.0 （8181.0 for males and 3924.0 for females） in 2005 to 16489.3 （11291.7 for males and 5197.6 for females） in 2013. An average of 23.1% lung cancer burden was attributable to PM2.5 pollution in 2013. Conclusion PM2.5 has caused serious but under-appreciated public health burden in Guangzhou and the trend deteriorates. Effective strategies are needed to tackle this major public health problem.

关键词： PM2.5 Air pollution Attributable disease burden Lung cancer Disability-adjusted life year Comparative risk analysis