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Journal of Materiomics 2022年第6期8卷 1222-1229页

作者： Jianxin Zhang Zhou Zhang lili xi Jinyang xi Jiong Yang Materials Genome Institute Shanghai UniversityShanghai200444China Zhejiang Laboratory HangzhouZhejiang311100China

Over the years,the fact that the quaternary diamond-like thermoelectric materials show much lower carrier mobilities than ternary compounds remains *** this work,by adopting first-principles defect chemistry and electrical transport calculations,the fundamental origin of the difference on carrier mobility between quaternary and ternary diamond-like compounds is addressed,exemplified by Cd_(2)Cu_(3)In_(3)Te_(8).The results of defect chemistry show that the main intrinsic defects in quaternary compound Cd_(2)Cu_(3)In_(3)Te_(8) are substitutional defects,i.e.,CdIn and CdCu,differing from the copper vacancy defect in ternary Cu-based compound such as CuInTe_(2).The low defect formation energies in Cd_(2)Cu_(3)In_(3)Te_(8) result in high defect concentrations,which is caused by the similar atomic radii and electronegativities between CdeIn and *** calculations show that the low-energy defects are mainly located around the valence band maximum in Cd_(2)Cu_(3)In_(3)Te_(8).The electrical transport calculations,considering both the acoustic phonon scattering and ionized impurity scattering,demonstrate that mainly due to the higher concentration of the ionized defects,the mobility of the quaternary Cd_(2)Cu_(3)In_(3)Te_(8) is much lower than that of ternary *** work sheds light on the intrinsic defects in quaternary diamond-like compounds and their influence on charge transport.

关键词： Intrinsic defect Quaternary diamond-like compound Mobility Ionized impurity scattering

Thermoelectric transport properties in chalcogenides ZnX (X=S, Se): From the role of electron-phonon couplings

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Journal of Materiomics 2021年第2期7卷 310-319页

作者： Jincheng Ding Changdong Liu lili xi Jinyang xi Jiong Yang Materials Genome Institute Shanghai University99 Shangda RoadShanghai200444China School of Physics and Electronic Science East China Normal UniversityShanghai200241China

Electron-phonon coupling(EPC)is a key factor for thermoelectric properties of *** this paper,the thermoelectric properties of zinc-blende chalcogenides(p-type)ZnS and ZnSe have been studied through full evaluation of EPC from first-principles,including the influences on both electrical and thermal *** find that the polar longitudinal optical phonon scattering is the dominant mechanism for electrical *** to the triple degeneracy near the valence band maximum,the inter-band scattering also has detrimental contributions to the electrical *** phonon transport,it shows that the lattice thermal conductivity can be reduced by the electron-phonon scattering significantly at high carrier concentrations(e.g.,at 300 K with 10^(21) cm^(3) of hole,the reduction is-24.9%for ZnS and-28.4%for ZnSe,respectively).Finally,the p-type thermoelectric figure of merit(ZT)of two systems have been obtained,which are 0.129 for ZnS and 0.141 for ZnSe,at 700 K with their respective optimal hole *** work provides a complete and in-depth study of thermoelectric properties in chalcogenides ZnX from the role of *** results suggest EPC plays an important role on the thermoelectric properties and thus full evaluation of EPC is necessary especially for polar materials.

关键词： Thermoelectricity Electron-phonon coupling Electrical transport Phonon transport Chalcogenides

Intrinsic defect study on ternary ABX2 diamond-like thermoelectric materials and analysis of the density of energy function

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Journal of Materiomics 2021年第1期7卷 19-24页

作者： Ying Zhou xin Li lili xi Jiong Yang Materials Genome Institute Shanghai UniversityShanghai200444China

The complex intrinsic defects of four ternary diamond-like ABX2(A:Cu/Ag;B:In;X:Te/Se)compounds are studied by first-principles *** results show that Cu-based compounds are likely to generate acceptor VA defect with p-type,while Ag-based compounds form donor BA with *** reasons are analyzed by the newly introduced density of energy(DOE).

关键词： Defect Thermoelectric materials Density of energy

High-throughput deformation potential and electrical transport calculations

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npj Computational Materials 2023年第1期9卷 378-385页

作者： Yeqing Jin xiangdong Wang Mingjia Yao Di Qiu David J.Singh Jinyang xi Jiong Yang lili xi Materials Genome Institute Shanghai UniversityShanghai 200444China School of Physics and Electronic Science East China Normal UniversityShanghai 200241China Zhejiang Laboratory HangzhouZhejiang 311100China Department of Physics and Astronomy University of MissouriColumbiaMO 65211USA

The deformation potential plays an important role in electrical transport properties, but in the context of high-throughputsearches requires a consistent and readily computable reference level. Here, we design a high-throughput method forcalculating the deformation potential for semiconductors in the MatHub-3d database. The deformation potential is obtainedfrom the volume-dependent band edge (valence band maximum and conduction band minimum) variations with respect tothe reference level. In order to adapt the calculation of reference level to a high-throughput manner, the average value of thefirst valence electron energy band associated with each compound is used as the reference level. Deformation potentials for11,993 materials are calculated using the above-mentioned method. By considering the calculated deformation potentials,electronic structures, and bulk moduli, 9957 compounds with converged electrical transport properties are obtained. 332promising p-type thermoelectric materials, and 321 n-type entries are then proposed. Among them, 156 compounds arescreened to having both potentially good n- and p-type thermoelectric transport properties. The band structures and chemicalbonding information for several typical compounds are further presented to reveal favorable band and bonding features forthermoelectrics.

关键词： deformation potential transport

The asymptotic solutions of the almostrigid rotation of viscous fluid betweentwo concentric spheres

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工程数学学报 1990年第2期7卷 91-103页

作者： Liang Jianhua, Duan lili (xi’an Jiaotong University)

The dynamical properties of a fluid between two concentric rotating spheres, when the angular velocities of the spheres are only slightly different and the Reynold number R of the flow is large, have been considered. We only discuss the boundary layers on the two spheres. Original problem can be reduce into a perturbation problem. The first order asymptotic solutions have been obtained by *** . In this paper, we use perturbation methods to get not only the firstorder uniformly valid asymptotic solutions but also the second-order uniformly valid asymptotic solutions.

关键词：内口气口二价刀口砚石凡口玉西王石口方品石

Definite Conditions and Asymptotic Solution of One Nonlinear Partial Differential Equation in Morphogenesis

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Journal of Mathematical Research with Applications 1991年第2期 255-260页

作者： Liang Jianhua, Chen Jianli, Duan lili(xi’an Jiaotong University)

One reaction-diffusion equationhas been presented in the study of *** this paper,reasonable de-finite conditions of the equation are proposed and the asymptotic form of itssolution is obtained by using perturbation **... 详细信息

关键词： perturbation asymptotic approximate satisfy successive normalized analytic eigenvalue assumptions convection

Influence of Ag substitution on thermoelectric properties of the quaternary diamond-like compound Zn_(2)Cu_(3)In_(3)Te_(8)

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Journal of Materiomics 2021年第2期7卷 236-243页

作者： Qidong Zhang lili xi Jiye Zhang Chenyang Wang Li You Shanshan Pan Kai Guo Zhili Li Jun Luo School of Materials Science and Engineering Shanghai University99 Shangda RoadShanghai200444China Materials Genome Institute Shanghai University99 Shangda RoadShanghai200444China

The quaternary diamond-like compounds,A_(2)Cu_(3)In_(3)Te_(8)(A=Cd,Zn,Mn,Mg),are a new class of thermoelectric materials recently proposed by complex structure *** them,the Zn_(2)Cu_(3)In_(3)Te_(8) compound possesses reasonable electrical transport properties but relatively high lattice thermal ***,the effects of Ag substitution on the phase stability and thermoelectric properties of Zn_(2)Cu_(3)In_(3)Te_(8) compound are *** is revealed that only the In sites show an appreciable tolerance for Ag *** substitution at the In sites introduces extra holes and thus results in improved electrical transport ***,the introducing of Ag lowers the sound velocities and enhances the phonon scattering of the Zn_(2)Cu_(3)In_(3)Te_(8) compound,which leads to a substantially reduction in lattice thermal ***,in virtue of the optimization in both electrical and thermal transport properties,the maximal zT value of Zn_(2)Cu_(3)In_(2.8)Ag_(0.2)Te_(8) sample reaches 0.62 at 823 K,which is 43%higher than the pristine sample.

关键词： Thermoelectric materials Quaternary diamond-like compounds Zn_(2)Cu_(3)In_(3)Te_(8) Ag doping

On the tuning of electrical and thermal transport in thermoelectrics: an integrated theory–experiment perspective

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npj Computational Materials 2016年第1期2卷 216-232页

作者： Jiong Yang lili xi Wujie Qiu Lihua Wu Xun Shi Lidong Chen Jihui Yang Wenqing Zhang Ctirad Uher David J Singh Materials Genome Institute Shanghai UniversityShanghaiChina State Key Laboratory of High Performance Ceramics and Superfine Microstructure Shanghai Institute of CeramicsChinese Academy of SciencesShanghaiChina Department of Physics East China Normal UniversityShanghaiChina Material Science and Engineering Department University of WashingtonSeattleWAUSA Department of Physics University of MichiganAnn ArborMIUSA Department of Physics and Astronomy University of MissouriColumbiaMOUSA

During the last two decades,we have witnessed great progress in research on *** are two primary *** is the fundamental understanding of electrical and thermal transport,enabled by the interplay of theory and experiment;the other is the substantial enhancement of the performance of various thermoelectric materials,through synergistic optimisation of those intercorrelated transport *** we review some of the successful strategies for tuning electrical and thermal *** electrical transport,we start from the classical but still very active strategy of tuning band degeneracy(or band convergence),then discuss the engineering of carrier scattering,and finally address the concept of conduction channels and conductive networks that emerge in complex thermoelectric *** thermal transport,we summarise the approaches for studying thermal transport based on phonon–phonon interactions valid for conventional solids,as well as some quantitative efforts for *** also discuss the thermal transport in complex materials with chemical-bond hierarchy,in which a portion of the atoms(or subunits)are weakly bonded to the rest of the structure,leading to an intrinsic manifestation of part-crystalline part-liquid state at elevated *** this review,we provide a summary of achievements made in recent studies of thermoelectric transport properties,and demonstrate how they have led to improvements in thermoelectric performance by the integration of modern theory and experiment,and point out some challenges and possible directions.

关键词： electrical thermal theory

Roles of concentration-dependent Cu doping behaviors on the thermoelectric properties of n-type Mg_(3)Sb_(1.5)Bi_(0.5)

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Journal of Materiomics 2024年第1期10卷 154-162页

作者： xinxin Yang Heng Ni xiaotong Yu Biao Cao Juanjuan xing Qiyong Chen lili xi Jiandang Liu Jiye Zhang Kai Guo Jing-Tai Zhao School of Materials Science and Engineering Shanghai University99 Shangda RoadShanghai200444China Materials Genome Institute Shanghai University99 Shangda RoadShanghai200444China State Key Laboratory of Particle Detection and Electronics University of Science and Technology of ChinaHefeiAnhui230026China School of Physics and Materials Science Guangzhou UniversityGuangzhou510006China Research Center for Advanced Information Materials(CAIM) Huangpu Research&Graduate School of Guangzhou UniversitySino-Singapore Guangzhou Knowledge CityHuangpu DistrictGuangzhou510555China Key Lab of Si-based Information Materials&Devices and Integrated Circuits Design Department of Education of Guangdong ProvinceChina School of Materials Science and Engineering Guilin University of Electronic TechnologyGuilin541004China Guangxi Key Laboratory of Information Materials Guilin University of Electronic TechnologyGuilin541004China

Large Seebeck coefficients induced by high degeneracy of conduction band minimum,and low intrinsic lattice thermal conductivity originated from large lattice vibrational anharmonicity render Mg_(3)Sb_(2)as a promising n-type thermoelectric ***,we demonstrated unique concentration-dependent occupation behaviors of Cu in Mg_(3.4)Sb_(1.5)Bi_(0.49)Te_(0.01)matrix,evidenced by structural characterization and transport property *** is found that Cu atoms prefer to enter the interstitial lattice sites in Mg_(3)Sb_(2)host with low doping level(Mg_(3.4)Sb_(1.5)Bi_(0.49)Te_(0.01)+x%Cu,x<0.3%),acting as donors for providing additional electrons without deteriorating the carrier *** x is larger than 0.3%,the excessive Cu atoms are inclined to substitute Mg atoms,yielding acceptors to decrease the electron *** a result,the electrical conductivity of the Mg_(3.4)Sb_(1.5)Bi_(0.49)Te_(0.01)+0.3%Cu sample reaches 2.3×10^(4)S/m at 300 K,increasing by 300%compared with that of the pristine *** figure of merit zT values in the whole measured temperature range are significantly improved by the synergetic improvement of power factor and reduction of thermal *** average zT∼1.07 from 323 K to 773 K has been achieved for the Mg_(3.4)Sb_(1.5)Bi_(0.49)Te_(0.01)+0.3%Cu sample,which is about 30%higher than that of the Mg_(3.4)Sb_(1.5)Bi_(0.49)Te_(0.01) sample.

关键词： Mg_(3)Sb_(2) Cu doping Concentration-dependent occupation Thermoelectric properties Average zT

Well Logging Equipment Updated in China

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China Oil & Gas 1996年第3期3卷 144-146页

作者： Xu lili(xi’an Petroleum Exploration Instrument Complex) xi'an Petroleum Exploration Instrument Complex

ＷｅｌｌＬｏｇｇｉｎｇＥｑｕｉｐｍｅｎｔＵｐｄａｔｅｄｉｎＣｈｉｎａＸｕＬｉｌｉ（Ｘｉ＇ａｎＰｅｔｒｏｌｅｕｍＥｘｐｌｏｒａｔｉｏｎＩｎｓｔｒｕｍｅｎｔＣｏｍｐｌｅｘ）Ｋｅｙｗｏｒｄｓ：Ｌｏｇｇｉｎｇｅｑｕｉｐｍｅｎ... 详细信息

ＷｅｌｌＬｏｇｇｉｎｇＥｑｕｉｐｍｅｎｔＵｐｄａｔｅｄｉｎＣｈｉｎａＸｕＬｉｌｉ（Ｘｉ＇ａｎＰｅｔｒｏｌｅｕｍＥｘｐｌｏｒａｔｉｏｎＩｎｓｔｒｕｍｅｎｔＣｏｍｐｌｅｘ）Ｋｅｙｗｏｒｄｓ：Ｌｏｇｇｉｎｇｅｑｕｉｐｍｅｎｔ，Ｅｖａｌｕａｔｉｏｎ，Ｐｅｔｒ...

关键词： Logging equipment Evaluation Petroleum industry