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Exploration of B-site alloying in partially reducing Pb toxicity and regulating thermodynamic stability and electronic properties of halide perovskites

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Science China(Physics,Mechanics & Astronomy) 2023年第3期66卷 130-138页

作者： Xinjiang Wang Muhammad Faizan Kun Zhou hongshuai zou Qiaoling Xu Yuhao Fu Lijun Zhang State Key Laboratory of Superhard Materials College of PhysicsJilin UniversityChangchun 130012China State Key Laboratory of Integrated Optoelectronics Key Laboratory of Automobile Materials of MOECollege of Materials Science and EngineeringJilin UniversityChangchun 130012China College of Physics and Electronic Engineering Center for Computational SciencesSichuan Normal UniversityChengdu 610068China International Center of Computational Method and Software Jilin UniversityChangchun 130012China

Alloying strategies provide a high degree of freedom for reducing lead toxicity,improving thermodynamic stability, tuning the optoelectronic properties of ABX3 halide perovskites by varying the alloying element species and their *** the key role of B-site cations in contributing band edge states and modulating structure factors in halide perovskites,the partial replacement of Pb2+with different B-site metal ions has been *** several experimental attempts have been made to date,the effect of B-site alloying on the stability and electronic properties of halide perovskites has not been fully ***,we take cubic CsPbBr3 perovskite as the prototype material and systematically explore the effects of B-site alloying on Pb-containing *** to the presence or absence of the corresponding perovskite phase,the ten alloying elements investigated are classified into three types(i.e.,Type Ⅰ:Sn Ge,Ca,Sr;Type Ⅱ:Cd,Mg,Mn;Type Ⅲ:Ba,Zn,Cu).Based on the first-principles calculations,we obtain the following ***,these B-site alloys will exist as disordered solid solutions rather than ordered structures at room temperature throughout the composition ***,the alloying of Sn and Ge enhances the thermodynamic stability of the cubic perovskite host,whereas the alloying of the other elements has no remarkable effect on the thermodynamic stability of the cubic perovskite ***,the underlying physical mechanism for bandgap tuning can be attributed to the atomic orbital energy mismatch or quantum confinement ***,the alloying of different elements demonstrates the diversity in the regulation of crystal structure and electronic properties,indicating potential applications in photovoltaic s and self-trapped exciton-based light-emitting *** work provides theoretical guidance for using alloying strategies to reduce lead toxicity,enhance stability,and optimize the electronic properties of halide perovsk

关键词： lead-based halide perovskites alloying thermodynamic stability first-principles calculations optoelectronic applications

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Band structure engineering through van der Waals heterostructing superlattices of two-dimensional transition metal dichalcogenides

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InfoMat 2021年第2期3卷 201-211页

作者： Xin-Gang Zhao Zhiming Shi Xinjiang Wang hongshuai zou Yuhao Fu Lijun Zhang State Key Laboratory of Integrated Optoelectronics Key Laboratory of Automobile Materials of MOECollege of Materials Science and EngineeringJilin UniversityChangchunJilinChina State Key Laboratory of Luminescence and Applications Changchun Institute of OpticsFine Mechanics and PhysicsChinese Academy of SciencesChangchunJilinChina College of Physics Jilin UniversityChangchunJilinChina

The indirect-to-direct band-gap transition in transition metal dichalcogenides(TMDCs)from bulk to monolayer,accompanying with other unique properties of two-dimensional materials,has endowed them great potential in optoelectronic *** easy transferability and feasible epitaxial growth pave a promising way to further tune the optical properties by constructing van der Waals ***,we performed a systematic high-throughput first-principles study of electronic structure and optical properties of the layerby-layer stacking TMDCs heterostructing superlattices,with the configuration space of[(MX2)n(M0X02)10−n](M/M0=Cr,Mo,W;X/X0=S,Se,Te;n=0-10).Our calculations involving long-range dispersive interaction show that the indirect-to-direct band-gap transition or even semiconductor-to-metal transition can be realized by changing component compositions of *** analysis indicates that the indirect-to-direct band-gap transition can be ascribed to the in-plane strain induced by lattice *** semiconductor-to-metal transition may be attributed to the band offset among different components that is modified by the in-plane *** superlattices with direct band-gap show quite weak band-gap optical transition because of the spacial separation of the electronic states *** general,the layers stacking-order of superlattices results in a small up to 0.2 eV band gap fluctuation because of the built-in *** results provide useful guidance for engineering band structure and optical properties in TMDCs heterostructing superlattices.

关键词： heterostructures indirect-to-direct band-gap transition superlattices transition metal dichalcogenides two-dimensional materials

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Temperature-induced phase transition of two-dimensional semiconductor GaTe

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Chinese Physics B 2021年第1期30卷 428-433页

作者： Xiaoyu Wang Xue Wang hongshuai zou Yuhao Fu Xin He Lijun Zhang State Key Laboratory of Integrated Optoelectronics Key Laboratory of Automobile Materials of MOECollege of Materials Science and EngineeringJilin UniversityChangchun 130012China State Key Laboratory of Superhard Materials College of PhysicsJilin UniversityChangchun 130012China

GaTe is a two-dimensional Ⅲ-Ⅵ semiconductor with suitable direct bandgap of~1.65 eV and high photoresponsivity,which makes it a promising candidate for optoelectronic *** exists in two crystalline phases:monoclinic(m-GaTe,with space group C2/m) and hexagonal(h-GaTe,with space group P63/mmc).The phase transition between the two phases was reported under temperature-varying conditions,such as annealing,laser irradiation,*** explicit phase transition temperature and energy barrier during the temperature-induced phase transition have not been *** this work,we present a comprehensive study of the phase transition process by using first-principles energetic and phonon calculations within the quasi-harmonic approximation *** predicted that the phase transition from h-GaTe to m-GaTe occurs at the temperature decreasing to 261 *** is in qualitative agreement with the experimental *** is a two-step transition process with energy barriers 199 meV and 288 meV,*** relatively high energy barriers demonstrate the irreversible nature of the phase *** electronic and phonon properties of the two phases were further investigated by comparison with available experimental and theoretical *** results provide insightful understanding on the process of temperature-induced phase transition of GaTe.

关键词： two-dimensional semiconductor GaTe temperature-induced phase transition first-principles calculation quasi-harmonic approximation

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Anisotropic phonon thermal transport in two-dimensional layered materials

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Frontiers of physics 2023年第4期18卷 217-225页

作者： Yuxin Cai Muhammad Faizan Huimin Mu Yilin Zhang hongshuai zou Hong Jian Zhao Yuhao Fu Lijun Zhang State Key Laboratory of Integrated Optoelectronics Key Laboratory of Automobile Materials of MOEInternational Center of Computational Method and SoftwareSchool of Materials Science and EngineeringJilin UniversityChangchun 130012China State Key Laboratory of Superhard Materials International Center of Computational Method and SoftwareCollege of PhysicsJilin UniversityChangchun 130012China

Two-dimensional layered materials(2DLMs)have attracted growing attention in optoelectronic devices due to their intriguing anisotropic physical *** members of 2DLMs exhibit unique anisotropic electrical,optical,and thermal properties,fundamentally related to their crystal *** them,directional heat transfer plays a vital role in the thermal management of electronic ***,we use density functional theory calculations to investigate the thermal transport properties of representative layered materials:β-InSe,γ-InSe,MoS2,and *** found that the lattice thermal conductivities ofβ-InSe,γ-InSe,MoS_(2),and h-BN display diverse anisotropic behaviors with anisotropy ratios of 10.4,9.4,64.9,and 107.7,*** analysis of the phonon modes further indicates that the phonon group velocity is responsible for the anisotropy of thermal ***,the low lattice thermal conductivity of the layered InSe mainly comes from low phonon group velocity and atomic *** findings provide a fundamental physical understanding of the anisotropic thermal transport in layered *** hope this study could inspire the advancement of 2DLMs thermal management applications in next-generation integrated electronic and optoelectronic devices.

关键词： thermal conductivity two-dimensional layered materials firstprinciples calculation Boltzmann transport theory

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Negative Poisson's Ratios of Layered Materials by First-Principles High-Throughput Calculations

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Chinese Physics Letters 2023年第12期40卷 73-78页

作者：赵汉章蔡雨欣梁兴昊周琨邹洪帅张立军 State Key Laboratory of Integrated Optoelectronics Key Laboratory of Automobile Materials of MOECollege of Materials Science and EngineeringJilin UniversityChangchun 130012China

Auxetic two-dimensional(2D)materials,known from their negative Poisson's ratios(NPRs),exhibit the unique property of expanding(contracting)longitudinally while being laterally stretched(compressed),contrary to typical *** materials offer improved mechanical characteristics and hold great potential for applications in nanoscale devices such as sensors,electronic skins,and tissue *** their promising attributes,the availability of 2D materials with NPRs is limited,as most 2D layered materials possess positive Poisson's *** this study,we employ first-principles high-throughput calculations to systematically explore Poisson's ratios of 40 commonly used 2D monolayer materials,along with various bilayer *** investigation reveals that BP,GeS and GeSe exhibit out-of-plane NPRs due to their hinge-like puckered *** 1T-type transition metal dichalcogenides such as M X_(2)(M=Mo,W;X=S,Se,Te)and transition metal selenides/halides the auxetic behavior stems from a combination of geometric and electronic structural ***,our findings unveil V_(2)O_(5) as a novel material with out-of-plane *** behavior arises primarily from the outward movement of the outermost oxygen atoms triggered by the relaxation of strain energy under uniaxial tensile strain along one of the in-plane ***,our computations demonstrate that Poisson's ratio can be tuned by varying the bilayer structure with distinct stacking modes attributed to interlayer coupling *** results not only furnish valuable insights into designing 2D materials with a controllable NPR but also introduce V_(2)O_(5) as an exciting addition to the realm of auxetic 2D materials,holding promise for diverse nanoscale applications.

关键词： relaxation attributed directions

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High‑Entropy Electrode Materials:Synthesis,Properties and Outlook

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Nano-Micro Letters 2025年第1期17卷 472-506页

作者： Dongxiao Li Chang Liu Shusheng Tao Jieming Cai Biao Zhong Jie Li Wentao Deng hongshuai Hou Guoqiang zou Xiaobo Ji College of Chemistry and Chemical Engineering Central South UniversityChangsha 410083People’s Republic of China School of Chemistry and Chemical Engineering Hunan Institute of EngineeringXiangtan 411104People’s Republic of China

High-entropy materials represent a new category of high-performance materials,first proposed in 2004 and extensively investigated by researchers over the past two *** definition of high-entropy materials has continuously *** the last ten years,the discovery of an increasing number of high-entropy materials has led to significant advancements in their utilization in energy storage,electrocatalysis,and related domains,accompanied by a rise in techniques for fabricating high-entropy electrode ***,the research emphasis has shifted from solely improving the performance of high-entropy materials toward exploring their reaction mechanisms and adopting cleaner preparation ***,the current definition of high-entropy materials remains relatively vague,and the preparation method of high-entropy materials is based on the preparation method of single metal/low-or medium-entropy *** should be noted that not all methods applicable to single metal/low-or medium-entropy materials can be directly applied to high-entropy *** this review,the definition and development of high-entropy materials are briefly ***,the classification of high-entropy electrode materials is presented,followed by a discussion of their applications in energy storage and catalysis from the perspective of synthesis ***,an evaluation of the advantages and disadvantages of various synthesis methods in the production process of different high-entropy materials is provided,along with a proposal for potential future development directions for high-entropy materials.

关键词： High-entropy Energy storage Electrode materials

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Revealing dual capacitive mechanism of carbon cathode toward ultrafast quasi-solid-state lithium ion capacitors

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Journal of Energy Chemistry 2021年第9期30卷 209-221页

作者： Kangyu zou Peng Cai Xinglan Deng Baowei Wang Cheng Liu Jiayang Li hongshuai Hou Guoqiang zou Xiaobo Ji College of Chemistry and Chemical Engineering Central South UniversityChangsha 410083China College of Metallurgy and Chemical Engineering Jiangxi University of Science and TechnologyGanzhou 341000China

High-performance lithium ion capacitors(LICs) have been seriously hindered by the very low capacity and unclear capacitive mechanism of carbon ***,after the combination of experimental results and theoretical calculations,it is found that the critical pore size of 0.8 nm for PF_6~-ion adsorption decreases strong interactive repulsion of electrons and largely reduces adsorption energy barrier,which greatly improves the charge accommodation capacity in electrical double-layer *** importantly,the chemical-bond evolution process of C=O group has been firstly revealed by X-ray photoelectron spectroscopy(XPS),indicating that the introduction of C=O group can provide abundant redox active sites for PF_6~-ion adsorption accompanied with enhanced pseudocapacitive *** to the synergistic effect of dual capacitive mechanism,porous carbon sheet(PCS) cathode shows a reversible specific capacity of 53.6 mAh g^(-1) even at a high current density of 50 A g^(-1).Significantly,the quasisolid-state LIC manifests state-of-the-art electrochemical performances with an integrated maximum energy density of 163 Wh kg^(-1) and an outstanding power density of 15,000 W kg^(-1).This elaborate work promotes better fundamental understanding about capacitive mechanism of PF_6~-ion and offers a rational dual-capacitive strategy for the design of advanced carbon cathodes.

关键词： Capacitive mechanism Carbon cathode Carbonyl group Quasi-solid-state Lithium ion capacitors

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Insights into Enhanced Capacitive Behavior of Carbon Cathode for Lithium Ion Capacitors: The Coupling of Pore Size and Graphitization Engineering

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Nano-Micro Letters 2020年第9期12卷 239-257页

作者： Kangyu zou Peng Cai Baowei Wang Cheng Liu Jiayang Li Tianyun Qiu Guoqiang zou hongshuai Hou Xiaobo Ji College of Chemistry and Chemical Engineering Central South UniversityChangsha 410083People’s Republic of China College of Metallurgy and Chemical Engineering Jiangxi University of Science and Technology86 Hongqi RoadGanzhou 341000People’s Republic of China

The lack of methods to modulate intrinsic textures of carbon cathode has seriously hindered the revelation of in-depth relationship between inherent natures and capacitive behaviors,limiting the advancement of lithium ion capacitors(LICs).Here,an orientateddesigned pore size distribution(range from 0.5 to 200 nm)and graphitization engineering strategy of carbon materials through regulating molar ratios of Zn/Co ions has been proposed,which provides an effective platform to deeply evaluate the capacitive behaviors of carbon ***,after the systematical analysis cooperating with experimental result and density functional theory calculation,it is uncovered that the size of solvated PF6-ion is about 1.5 ***,the capacitive behaviors of carbon cathode could be enhanced attributed to the controlled pore size of 1.5-3 *** with synergistic effect of graphitization and appropriate pore size distribution,optimized carbon cathode(Zn90Co10-APC)displays excellent capacitive performances with a reversible specific capacity of^50 mAh g-1at a current density of 5 A ***,the assembly pre-lithiated graphite(PLG)//Zn90Co10-APC LIC could deliver a large energy density of 108 Wh kg-1 and a high power density of 150,000 W kg-1 as well as excellent long-term ability with 10,000 *** elaborate work might shed light on the intensive understanding of the improved capacitive behavior in LiPF6 electrolyte and provide a feasible principle for elaborate fabrication of carbon cathodes for LIC systems.

关键词： Carbon materials Pore size regulation Graphitization Capacitive behavior Lithium ion capacitor

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Methods of improving the initial Coulombic efficiency and rate performance of both anode and cathode materials for sodium-ion batteries

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Chinese Chemical Letters 2022年第2期33卷 730-742页

作者： Nkongolo Tshamala Aristote Kangyu zou Andi Di Wentao Deng Baowei Wang Xinglan Deng hongshuai Hou Guoqiang zou Xiaobo Ji College of Chemistry and Chemical Engineering Central South UniversityChangsha 410083China Department of Materials and Environmental Chemistry Stockholm UniversityStockholm 10691Sweden

Sodium-ion batteries(SIBs) have gained more scientists’ interest, owing to some facts such as the natural abundance of Na, the similarities of physicochemical characteristics between Li and Na. The irreversible Na+ions consumption during the first cycle of charge/discharge process(due to the formation of the solid electrolyte interface(SEI) on the electrode surface and other irreversible reactions) is the factor that determines high performance SIBs and largely reduces the capacity of the full cell SIBs. Thus, the initial coulombic efficiency(ICE) of SIBs for both anode and cathode materials, is a key parameter for high performance SIBs, and the point is to increase the transport rate of the Na+ions. Therefore, developing SIBs with high ICE and rate performance becomes vital to boost the commercialization of SIBs. Here we provide a review on the methods to improve the ICE and the rate performance, by summarizing some methods of improving the ICE and rate performance of the anode and cathode materials for SIBs, and end by a conclusion with some perspectives and recommendations.

关键词： Initial coulombic efficiency Rate performance Sodium-ion batteries Anode materials Cathode materials

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Ultra-Low-Dose Pre-Metallation Strategy Served for Commercial Metal-Ion Capacitors

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Nano-Micro Letters 2022年第3期14卷 276-291页

作者： Zirui Song Guiyu Zhang Xinglan Deng Kangyu zou Xuhuan Xiao Roya Momen Abouzar Massoudi Wentao Deng Jiugang Hu hongshuai Hou Guoqiang zou Xiaobo Ji College of Chemistry and Chemical Engineering Central South UniversityChangsha 410083People’s Republic of China Department of Semiconductors Materials and Energy Research Center P.O.Box 14155/4777TehranIran College of Material Science and Engineering Zhengzhou UniversityZhengzhou 450001People’s Republic of China

Sacrificial pre-metallation strategy could compensate for the irreversible consumption of metal ions and reduce the potential of anode,thereby elevating the cycle performance as well as open-circuit voltage for full metal ion capacitors(MICs).However,suffered from massive-dosage abuse,exorbitant decomposition potential,and side effects of decomposition residue,the wide application of sacrificial approach was ***,assisted with density functional theory calculations,strongly coupled interface(M-O-C,M=Li/Na/K)and electron donating group have been put forward to regulate the band gap and highest occupied molecular orbital level of metal oxalate(M_(2)C_(2)O_(4)),reducing polarization phenomenon and Gibbs free energy required for decomposition,which eventually decrease the practical decomposition potential from 4.50 to 3.95 ***,full sodium ion capacitors constituted of commercial materials(activated carbon//hard carbon)could deliver a prominent energy density of 118.2 Wh kg^(−1)as well as excellent cycle stability under an ultra-low dosage pre-sodiation reagent of 15-30 wt%(far less than currently 100 wt%).Noteworthily,decomposition mechanism of sacrificial compound and the relative influence on the system of MICs after pre-metallation were initially revealed by in situ differential electrochemical mass spectrometry,offering in-depth insights for comprehending the function of cathode *** addition,this breakthrough has been successfully utilized in high performance lithium/potassium ion capacitors with Li_(2)C_(2)O_(4)/K_(2)C_(2)O_(4) as pre-metallation reagent,which will convincingly promote the commercialization of MICs.

关键词： Coupled interface Pre-metallation Metal oxalate Decomposition potential

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