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Achieving high carrier mobility and low lattice thermal conductivity in GeTe-based alloys by cationic/anionic co-doping

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Rare Metals 2024年第6期43卷 2784-2795页

作者： Xiao-Qiang Wang Xiao-Quan Hu Jun-Yan Lin Chu-Bin Li Xiao-Tong Yu Qi-Yong Chen Li-Li Xi Qi-Shuo Yang Han Li Ji-Ye Zhang Shuan-Kui Li Kai Guo School of Physics and Materials Science Guangzhou University Research Center for Advanced Information Materials (CAIM) Huangpu Research & Graduate School of Guangzhou University School of Materials Science and Engineering Shanghai University Materials Genome Institute Shanghai University School of Mechanical and Mining Engineering University of Queensland Key Laboratory of Si-Based Information Materials & Devices and Integrated Circuits Design Department of Education of Guangdong Province

The Ⅳ-Ⅵ compound GeTe is considered as a promising alternative to the toxic PbTe for high-efficiency mid-temperature thermoelectric applications.However,pristine GeTe suffers from a high concentration of Ge vacancies,resulting in an excessively high hole concentration(> 1 × 1021cm-3),which greatly limits its thermoelectric enhancement.To address this issue,CuBiTe2alloying is introduced to increase the formation energy of Ge vacancies in GeTe,thereby inhibiting the high carrier concentration.The carrier scattering caused by the electronegativity difference between different elements is suppressed due to the similar electronegativity of Cu and Ge atoms.A relatively high hole mobility is obtained,which ultimately leads to a high power factor.Additionally,by introducing Se as an alloying element at the anionic site in GeTe,dense point defects with mass/strainfield fluctuations are induced.This contributes to the strengthening of phonon scattering,thereby reducing the lattice thermal conductivity from 1.44 W·m-1·K-1for pristine GeTe to 0.28 W·m-1·K-1for Ge0.95Cu0.05Bi0.05Te0.9Se0.15compound at 623 K.

关键词： GeTe carrier mobility CuBiTe 2 alloying Lattice thermal conductivity Thermoelectric properties

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Correlation between mechano-electronic features and scattering rates using deformation potential theory

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Communications in Theoretical Physics 2024年第2期76卷 166-181页

作者： Meryem Ziati Sanaa Lahlali Hamid Ez-Zahraouy Laboratory of Condensed Matter and Interdisciplinary Sciences `Unitéde recherche labellisée CNRST'Faculty of SciencesMohammed V UniversityRabatMorocco Mohammed VI Polytechnic University(UM6P) BenGuerir 43150Morocco

This research paper provides valuable insight into the electronic,mechanical and transport properties of the Sr_(2)RuO_(2)F_(2)compound.The study shows that the Sr_(2)RuO_(4)compound exhibits a metallic ground state and that the energy gap widens with oxygen substitution with fluorine.The concept of absolute deformation potential and its correlation with band energies and strains is explained using deformation potential theory.The paper also examines the mechanical features of Sr_(2)RuO_(2)F_(2)using the Voigt-Reuss-Hill approximation method and analyzes its elastic constants,bulk modulus and shear modulus,indicating flexibility and suitability for optoelectronic applications.The role of acoustic phonons in scattering rates and carrier mobility in Sr_(2)RuO_(2)F_(2)and its potential for phonon-mediated superconductivity is investigated.The intrinsic resistivity of electrons and holes under strain and its potential impact on superconductivity and electrical resistivity are also discussed.The insight provided by this study contributes to the current understanding of Sr_(2)RuO_(2)F_(2),and its potential applications.

关键词： density functional theory deformation potential theory scattering rates carrier mobility intrinsic resistivity

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Enhancing thermoelectric performance of n-type AgBi_(3)S_(5)through synergistically optimizing the effective mass and carrier mobility

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Journal of Materiomics 2023年第5期9卷 874-881页

作者： Xin Qian Xiaoxue Zhang Haoran Guo Bangfu Ding Mingjing Chen Jiang-Long Wang Li-Dong Zhao Shu-Fang Wang Key Laboratory of High-precision Computation and Application of Quantum Field Theory of Hebei Province College of Physics Science and TechnologyHebei UniversityBaoding071002China College of Quality and Technical Supervision Hebei UniversityBaoding071002China Key Laboratory of Brain-like Neuromorphic Devices and Systems of Hebei Province College of Electron and Information EngineeringHebei UniversityBaoding071002China School of Materials Science and Engineering Beihang UniversityBeijing100191China

AgBi_(3)S_(5) is a new n-type thermoelectric material that is environmentally friendly and composed of elements of earth-abundant,non-toxic and high performance-cost ratio.This compound features an intrinsically low thermal conductivity derived from its complex monoclinic structure.However,the terrible electrical transport properties greatly limited the improvement of thermoelectric performance.Most previous studies considered that carrier concentration is the main reason for low electrical conductivity and focused on improving carrier concentration by aliovalent ion doping.In this work,we found that the critical parameter that restricts the electric transport performance of AgBi_(3)S_(5)was the extremely low carrier mobility instead of the carrier concentration.According to the Pisarenko relationships and density functional theory calculations,Nb doping can sharpen the conduction band of AgBi_(3)S_(5),which contributes to reducing the effective mass and improving the carrier mobility.With a further increase of the Nb doping content,the conduction band convergence can enlarge the effective mass and preserve the carrier mobility.Combined with the decrease in lattice thermal conductivity due to the intensive phone scattering,a maximum ZT value of~0.50 at 773 K was achieved in Ag_(0.97)Nb_(0.03)Bi_(3)S_(5),which was~109.6%higher than that of pure AgBi3S5.This work will stimulate the new exploration of high-performance thermoelectric materials in ternary metal sulfides.

关键词： Thermoelectric AgBi_(3)S_(5) Effective mass carrier mobility ZT value

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carrier mobility tuning of MoS_(2) by strain engineering in CVD growth process

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Nano Research 2021年第7期14卷 2314-2320页

作者： Yongfeng Chen Wenjie Deng Xiaoqing Chen Yi Wu Jianwei Shi Jingying Zheng Feihong Chu Beiyun Liu Boxing An Congya You Liying Jiao Xinfeng Liu Yongzhe Zhang College of Materials Science and Engineering Key Laboratory of Advanced Functional Materials of Education Ministry of ChinaBeijing Key Laboratory of Microstructure and Property of Advanced MaterialsBeijing University of TechnologyBeijing 100124China Key Laboratory of Organic Optoelectronics and Molecular Engineering of the Ministry of Education Department of ChemistryTsinghua UniversityBeijing 100084China CAS Key Laboratory of Standardization and Measurement for Nanotechnology CAS Center for Excellence in NanoscienceNational Center for Nanoscience and TechnologyBeijing 100190China

Strain engineering is proposed to be an effective technology to tune the properties of two-dimensional(2D)transition metal dichalcogenides(TMDCs).Conventional strain engineering techniques(e.g.,mechanical bending,heating)cannot conserve strain due to their dependence on external action,which thereby limits the application in electronics.In addition,the theoretically predicted strain-induced tuning of electrical performance of TMDCs has not been experimentally proved yet.Here,a facile but effective approach is proposed to retain and tune the biaxial tensile strain in monolayer MoS_(2) by adjusting the process of the chemical vapor deposition(CVD).To prove the feasibility of this method,the strain formation model of CVD grown MoS_(2) is proposed which is supported by the calculated strain dependence of band gap via the density functional theory(DFT).Next,the electrical properties tuning of strained monolayer MoS_(2) is demonstrated in experiment,where the carrier mobility of MoS_(2) was increased by two orders(~0.15 to~23 cm^(2)·V^(−1)·s^(−1)).The proposed pathway of strain preservation and regulation will open up the optics application of strain engineering and the fabrication of high performance electronic devices in 2D materials.

关键词： MoS_(2) CVD carrier mobility strain engineering 2D materials

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Toward High carrier mobility and Low Contact Resistance:Laser Cleaning of PMMA Residues on Graphene Surfaces

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Nano-Micro Letters 2016年第4期8卷 336-346页

作者： Yuehui Jia Xin Gong Pei Peng Zidong Wang Zhongzheng Tian Liming Ren Yunyi Fu Han Zhang Materials Physics Laboratory State Key Laboratory for Mesoscopic PhysicsSchool of PhysicsPeking University Key Laboratory of Microelectronic Devices and Circuits(MOE) Institute of MicroelectronicsPeking University School of Electronic and Computer Engineering Peking University Shenzhen Graduate School

Poly(methyl methacrylate)(PMMA) is widely used for graphene transfer and device fabrication.However,it inevitably leaves a thin layer of polymer residues after acetone rinsing and leads to dramatic degradation of device performance.How to eliminate contamination and restore clean surfaces of graphene is still highly demanded.In this paper,we present a reliable and position-controllable method to remove the polymer residues on graphene films by laser exposure.Under proper laser conditions,PMMA residues can be substantially reduced without introducing defects to the underlying graphene.Furthermore,by applying this laser cleaning technique to the channel and contacts of graphene fieldeffect transistors(GFETs),higher carrier mobility as well as lower contact resistance can be realized.This work opens a way for probing intrinsic properties of contaminant-free graphene and fabricating high-performance GFETs with both clean channel and intimate graphene/metal contact.

关键词： Graphene PMMA residues Laser exposure carrier mobility Contact resistance

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The unique carrier mobility of Janus MoSSe/GaN heterostructures

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Frontiers of physics 2021年第3期16卷 155-163页

作者： Wen-Jin Yin Xiao-Long Zeng Bo Wen Qing-Xia Ge Ying Xu Gilberto Teobaldi Li-Min Liu School of Physics and Electronic Science Hunan University of Science and TechnologyXiangtan411201China School of Physics Beihang UniversityBeijing100083China Scientific Computing Department STFC UKRIRutherford Appleton LaboratoryHarwell CampusOX110QXDidcotUnited Kingdom Stephenson Institute for Renewable Energy Department of ChemistryUniversity of LiverpoolL693BXLiverpoolUnited Kingdom School of Chemistry University of Southampton HighfieldSO171BJSouthamptonUnited Kingdom

Heterostructure is an effective approach in modulating the physical and chemical behavior of materials. Here, the first-principles calculations were carried out to explore the structural, electronic, and carrier mobility properties of Janus MoSSe/GaN heterostructures. This heterostructure exhibits a superior high carrier mobility of 281.28 cm^(2)·V^(−1)·s^(−1) for electron carrier and 3951.2 cm^(2)·V^(−1)·s^(−1) for hole carrier. Particularly, the magnitude of the carrier mobility can be further tuned by Janus structure and stacking modes of the heterostructure. It is revealed that the equivalent mass and elastic moduli strongly affect the carrier mobility of the heterostructure, while the deformation potential contributes to the different carrier mobility for electron and hole of the heterostructure. These results suggest that the Janus MoSSe/GaN heterostructures have many potential applications for the unique carrier mobility.

关键词： Janus heterostructure carrier mobility first-principles calculation

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Conduction Current Characteristics and carrier mobility of Both Original and Corona-Resistant Polyimide Films

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Chinese Physics Letters 2005年第5期22卷 1253-1255页

作者：张沛红范勇汪佛池谢华李刚雷清泉 CollegeofElectrical&ElectronicEngineering HarbinUniversityofScienceandTechnologyHarbin150040

The electric conduction current characteristics of both Dupont original and corona-resistant polyimide films (100HN and 100CR) before and after corona-aging eight hours under electric field of 10kV/mm and 20kV/mm were measured. The results show that the conduction current of 100CR is about one order of magnitude larger than that of 100HN. Based on the space charge aging theory, the electric degradation threshold obtained from the space charge limit current plot is 40kV/mm for 100CR and 35kV/mm for 100HN, and decreases with the increasing corona-aged field. By measuring the depolarization current of the two films at 170°C, it is observed that the decay of depolarization current of 100CR is faster than that of 100HN. Based on the depolarization current curve, the apparent carrier mobility and trap depth of 1.2×10−13m2/Vs to 3×10−14m2/Vs and 1.052eV to 1.105eV for 100CR, 1.12×10−13m2/Vs to 8×10−14m2/Vs and 1.054eV to 1.069eV for 100HN were, respectively, calculated during depolarizing.

关键词： carrier mobility

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Unexpected carrier mobility Anisotropy in the Two-dimensional Ca2Si Monolayer from First-principles Calculations

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Chinese Journal of Structural Chemistry 2020年第7期39卷 1243-1251页

作者： LI Rui-Feng YU Xin-Jiang WEN Cui-Lian ZHANG Ying-Gan LIN Hui-Ling SA Bai-Sheng Multiscale Computational Materials Facility and Key Laboratory of Eco-materials Advanced TechnologyCollege of Materials Science and EngineeringFuzhou UniversityFuzhou 350100China College of Materials Xiamen UniversityXiamen 361005China College of Mathematics and Informatics Fujian Normal UniversityFuzhou 350100China

Development of the nano-electronics requires materials with both high carrier mobility and a sufficiently large electronic band gap.In this work,by means of ab initio calculations,we have predicted a new 2D Ca2Si monolayer with a quasi-planar hexa-coordinate structure.The geometrical structure,stability and electronic properties of Ca2Si monolayer have been systemically investigated.The Ca2Si monolayer is an indirect semiconductor with band gap of about 0.77 eV,which exhibits stable chemical bonding interactions as well as thermal and dynamic stability.Moreover,the carrier mobility in Ca2Si monolayer is electron dominated with a high electron mobility about 4590.47 cm2×V-1×s-1.It is excited that the 2D Ca2Si monolayer exhibits strong directionally anisotropic carrier mobility,which could effectively facilitate the migration and separation of the generated electron-hole pairs.Our calculations demonstrate that the 2D Ca2Si monolayer is potential for high efficiency solar cells and other nano-electronic applications.

关键词： two-dimensional materials Ca2Si monolayer first-principles calculations carrier mobility

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Two-dimensional blue-phase CX(X=S,Se)monolayers with high carrier mobility and tunable photocatalytic water splitting capability

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Chinese Chemical Letters 2021年第6期32卷 1977-1982页

作者： Shengcai Li Mengyao Shi Jiahui Yu Shujuan Li Shulai Lei Liangxu Lin Jiajun Wang Tianjin Key Laboratory of Structure and Performance for Functional Molecules Key Laboratory of Inorganic-Organic Hybrid Functional Materials ChemistryMinistry of EducationCollege of ChemistryTianjin Normal UniversityTianjin 300387China Hubei Key Laboratory of Low Dimensional Optoelectronic Materials and Devices Hubei University of Arts and ScienceXiangyang 441053China ARC Centre of Excellence for Electromaterials Science Intelligent Polymer Research InstituteAustralia Institute for Innovative Materials(AIIM)Innovation CampusUniversity of WollongongWollongong 2519Australia

Photocatalytic water splitting utilizing solar energy is considered as one of the most ideal strategies for solving the ene rgy and environmental issues.Recently,two-dimensional(2 D)materials with an intrinsic dipole show great chance to achieve excellent photocatalytic performance.In this work,blue-phase monolayer carbon monochalcogenides(CX,X=S,Se)are constructed and systematically studied as photocatalysts for water splitting by performing first-principles calculations based on density functional theory.After confirming the great dynamical,thermal,and mechanical stability of CX monolayers,we observe that they possess moderate band gaps(2.41 eV for CS and 2.46 eV for CSe)and high carrier mobility(3.23×10^(4)cm^(2)V^(^(-1))s^(-1)for CS and 4.27×10^(3)cm^(2)V^(-1)s^(-1)for CSe),comparable to those of many recently reported 2 D photocatalysts.Moreover,these two monolayer materials are found to have large intrinsic dipole(0.43 D for CS and 0.51 D for CSe),thus the build-in internal electric field can be selfintroduced,which can effectively drive the separation of photongenerated carriers.More importantly,the well-aligned band edge as well as rather pronounced optical absorption in the visible-light and ultraviolet regions further ensure that our proposed CX monolayers can be used as high efficient photocatalysts for water splitting.Additionally,the effects of external strain on the electronic,optical and photocatalytic properties of CX monolayers are also evaluated.These theoretical predictions will stimulate further work to open up the energy-related applications of CX monolayers.

关键词： First-principle calculations Carbon monochalcogenides carrier mobility Optical absorption Water splitting

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Synergistic Effects of External Electric Field and Solvent Vapor Annealing with Different Polarities to Enhance β-Phase and carrier mobility of the Poly(9,9-dioctylfluorene)Films

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Chemical Research in Chinese Universities 2020年第6期36卷 1310-1319页

作者： MATengning SONG Ningning QIU Jing ZHANG Hao LU Dan State Key Laboratory of Supramolecular Structure and Materials Jilin UniversityChangchun 130012P.R.China National Local Joint Engineering Laboratory for Synthesis Technology of High Performance Polymer College of ChemistryJilin UniversityChangchun 130012P.R.China

In this work,the synergistice efects of external electric field(EEF)and solvent vapor annealing to enhanceβ-phase and carrier mobility of poly(9,9-dioctylfuorene)(PFO)films were investigated.It is found that EEF can promote the PFOβ-phase conformation transition and orientate the PFO chains along the EEF direction with the as-sistance of polar solvent vapor annealing.PFO chain orderness is closely related to the solvent polarity.In particular,the B-phase content in the annealed film of strong polar chloroform vapor increases from 18.7%to 34.9%after EEF treatment.Meanwhile a characteristic needle-like crystal is formed in the flm,as a result,the hole mobility is en-hanced by an order of magnitude.The mechanism can be attributed to the fast polarization of solvent dipole under the action of EEF,thus forming a driving force that greatly facilitates the orientation of PFO dipole unit.Research also reveals that EEF driving of the PFO chains does not occur with an insoluble solvent vapor since the solvent molecules cannot swell the film,thus there is insufficient free volume for PFO chains to adjust their conformation.This research enriches the understanding of the relationship between solvent vapor annealing and EEF in orientation polymers,and this method is simple and controlled,and capable of integrating into large-area thin film process,which provides new insights to manufacture low-cost and highly ordered polymer films,and is of great significance to enhance carrier mobility and efficiency of photoelectric devices based on polymer condensed matter physics.

关键词： Extermal elecric field Solvent vapor annealing Poly(9,9-dioctylfluorene) β-Phase carrier mobility

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