A5082588465- Advanced Thermoelectric Materials and Devices
- Chalcogenide Semiconductor Thin Films
- Machine Learning in Materials Science
- Thermal properties of materials
- Rare-earth and actinide compounds
- Semiconductor materials and interfaces
- Thermal Expansion and Ionic Conductivity
- Quantum Dots Synthesis And Properties
- Perovskite Materials and Applications
- Heusler alloys: electronic and magnetic properties
- Intermetallics and Advanced Alloy Properties
- Thermal Radiation and Cooling Technologies
- Phase-change materials and chalcogenides
- 2D Materials and Applications
- Magnetic and transport properties of perovskites and related materials
- Manufacturing Process and Optimization
- MXene and MAX Phase Materials
- Conducting polymers and applications
- Advanced Condensed Matter Physics
- Semiconductor materials and devices
- Advanced Semiconductor Detectors and Materials
- Thermodynamic and Structural Properties of Metals and Alloys
- Electronic and Structural Properties of Oxides
- Ga2O3 and related materials
- ZnO doping and properties
Zhejiang Lab
2022-2024
Shanghai University
2016-2024
Chinese National Human Genome Center at Shanghai
2024
Institute of Hydrobiology
2022
University of Chinese Academy of Sciences
2019-2022
Chinese Academy of Sciences
2009-2019
Shanghai Institute of Ceramics
2009-2019
ShanghaiTech University
2019
Shangqiu Normal University
2018
State Key Laboratory of High Performance Ceramics and Superfine Microstructure
2017
Abstract During the last two decades, we have witnessed great progress in research on thermoelectrics. There are primary focuses. One is fundamental understanding of electrical and thermal transport, enabled by interplay theory experiment; other substantial enhancement performance various thermoelectric materials, through synergistic optimisation those intercorrelated transport parameters. Here review some successful strategies for tuning transport. For start from classical but still very...
Significance Materials with chemical-bond hierarchy may have a specially mixed part-crystalline part-liquid state and show nontraditional thermal transports beyond the traditional “small-parameter” lattice dynamics approach, especially rattling-like damping thus an unusual conductivity that can only be described by including effective “resonant” phonon scattering.
We report a ternary compound CuInTe2 with diamond-like structure as promising thermoelectric material in moderate temperature range. Due to the good electrical properties and low thermal conductivity, zT value of reaches 1.18 at 850 K, better than any other un-doped material.
High-throughput (HTP) material design is an emerging field and has been proved to be powerful in the prediction of novel functional materials. In this work, HTP effort carried out for thermoelectric chalcogenides with diamond-like structures on newly established Materials Informatics Platform (MIP). Specifically, relaxation time evaluated by a reliable yet efficient method, which greatly improves accuracy electrical transport calculations. The results show that all compounds may have power...
Three-dimensional bond network, formed by Cu−Se strong interaction, is demonstrated in Cu2SnSe3 compound. The Sn atoms act as electron donors and are effective for performance optimization. ZT reaches 1.14 at 850 K, which a high level among p-type thermoelectric materials, especially the new system.
The $p$-type Cu${}_{2}$Sn${X}_{3}$ ($X$ $=$ Se, S) compounds are known experimentally to be good thermoelectric materials, although the reasons for this performance in an adamantine-derived crystal structure not well understood. Here, we demonstrate existence of a three-dimensional (3D) hole conductive network these ternary diamondlike semiconductors using ab initio calculations, and identify features electronic responsible performance. We also provide results as function doping level find...
In-containing skutterudites have long attracted much attention and debate partly due to the solubility limit issue of indium in CoSb3. The isothermal section equilibrium phase diagram for In–Co–Sb system at 873 K is proposed using knowledge related binary diagrams experimental data, which explains debated that depends on Sb content. In this paper, a series skutterudite samples (InxCo4Sb12−x/3 with x varying from 0.075 0.6 In0.3Co4−ySb11.9+y y changing −0.20 0.20) are synthesized...
Abstract Heavy doping changes an intrinsic semiconductor into a metallic conductor by the introduction of impurity states. However, Ga impurities in thermoelectric skutterudite CoSb 3 with lattice voids provides example to contrary. Because dual‐site occupancy single charge‐compensated compound defects are formed. By combining first‐principle calculations and experiments, we show that atoms occupy both void Sb sites couple each other. The donated electrons from void‐filling (Ga VF ) saturate...
In Cu<sub>2</sub>Se, the structural fluctuation of Cu sites have minor effects on electronic structures around valence band maximum. The electrical transport properties Cu<sub>2</sub>Se are mainly determined by Se sublattice; atoms serve as carrier reservoirs.
High-throughput (HTP) calculations are a highly promising direction for the discovery of novel functional materials. Here we use an HTP framework to investigate electronic structures and p-type thermoelectric properties ABX2 compounds with diamond-like structures. We show application both identify also underlying trends. A total 65 entries out 84 908 in Materials Informatics Platform selected this study. The chemical-bonding analyses reveal that there exists general conductive network...
Abstract Following the Materials Genome Initiative project, materials research has embarked a new paradigm centered around material repositories, significantly accelerating discovery of novel materials, such as thermoelectrics. Thermoelectric capable directly converting heat into electricity, are garnering increasing attention in applications like waste recovery and refrigeration. To facilitate this emerging paradigm, we have established Hub with Three‐Dimensional Structures (MatHub‐3d)...
Abstract The characteristics of the soft component and ionic‐electronic nature in all‐inorganic CsPbI 3‐x Br x perovskite typically lead to a significant number halide vacancy defects ions migration, resulting reduction both photovoltaic efficiency stability. Herein, we present tailored approach which anion‐fixation undercoordinated‐Pb passivation are achieved situ during crystallization by employing molecule derived from aniline, specifically 2‐methoxy‐5‐trifluoromethylaniline (MFA),...
Sn- and Bi-doped Cu<sub>3</sub>SbSe<sub>4</sub>-based thermoelectric devices.
We report a consistent set of ab initio calculations the electronic structures and electrical transport properties $p$-type thermoelectric compounds $R$Fe${}_{4}$Sb${}_{12}$, where $R$ is rattling filler selected from alkali metals (Na, K), alkaline earths (Ca, Sr, Ba), rare earth (La, Ce, Pr, Yb). Different single Sb-dominated light band in valence edge CoSb${}_{3}$, heavy bands Fe $d$ states also fall energy range close to edges $R$Fe${}_{4}$Sb${}_{12}$. These dominate band-edge density...
Point defects play a decisive role in the physical properties of thermoelectric materials and have been adopted as new strategy to enhance properties. Here, kinds formed Mg 2 X ( = Si, Ge, Sn) compounds are discussed their influence mechanism on performance by first‐principles calculation is understood. vacancies interstitial found be dominant competition directly determines different intrinsic conduction . Si always shows n‐type, no matter what chemical potential is, while Ge Sn can change...
The traditional photon absorbers Cu2-xX (X = S, Se, and Te) have regained significant research attention in the search of earth-abundant photovoltaic materials. These moderate- narrow-gap materials also been shown to exhibit excellent thermoelectric properties recently. However, semimetallic band structures with inverted orderings are predicted for antifluorite structure Cu2X using density functional theory local approximation or generalized gradient approximation. We find that...
Abstract Since the proposal of “Materials Genome Initiative”, several material databases have emerged and advanced many materials fields. In this work, we present Materials Informatics Platform with Three-Dimensional Structures (MIP-3d). More than 80,000 structural entries, mainly from inorganic crystal database, are included in MIP-3d. Density functional theory calculations carried out for over 30,000 entries which contain relaxed structures, density states, band structures. The calculation...
Abstract The deformation potential plays an important role in electrical transport properties, but the context of high-throughput searches requires a consistent and readily computable reference level. Here, we design method for calculating semiconductors MatHub-3d database. is obtained from volume-dependent band edge (valence maximum conduction minimum) variations with respect to In order adapt calculation level manner, average value first valence electron energy associated each compound...
Chalcogenide perovskites, renowned for their low lattice thermal conductivity, have emerged as promising candidates thermoelectric applications. Hence, we leveraged first-principles high-throughput calculations to investigate the electrical and transport properties, well ductility, of chalcogenide perovskites ABX3 (X = S, Se, Te). Candidates with 30 combinations were initially screened by bandgap screening (Eg &gt; 0.1 eV), stability assessment (Born–Huang criterion), ductility...
GeTe exhibits excellent p-type medium-temperature thermoelectric properties with low toxicity and good mechanical characteristics, making it highly promising for development in the field. However, is prone to producing Ge vacancies, leading high carrier concentration, which results elevated electronic thermal conductivity a Seebeck coefficient. This study systematically analyzes intrinsic extrinsic defects its alloys, focusing on reducing concentration through first-principles calculations....
Abstract Due to its soft lattice characteristics, all‐inorganic cesium lead halide (CsPbI 3‐x Br x ) perovskite is vulnerable external environmental stress such as moisture, polar solvent, illumination. resulting in structural defects (V I , i etc.) and ion mobility. However, most of the prior arts focus on short‐term static passivation, which has a negligible effect formed during solar cell operation. Herein, photoisomerizable molecule, 1,3,3‐trimethylindolino‐8′‐methoxybenzopyrylospiran...