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A computational framework for guiding the MOCVD-growth of wafer-scale 2D materials

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npj Computational Materials 2022年第1期8卷 2300-2307页

作者： Kasra Momeni Yanzhou Ji Nadire Nayir Nuruzzaman Sakib Haoyue Zhu Shiddartha Paul Tanushree H.Choudhury Sara Neshani Adri C.T.van Duin Joan M.Redwing Long-Qing Chen Department of Mechanical Engineering The University of AlabamaTuscaloosa35487ALUSA Department of Materials Science and Engineering The Pennsylvania State UniversityUniversity Park16802PAUSA Department of Mechanical Engineering Pennsylvania State UniversityUniversity Park16802PAUSA 2-dimensional crystal consortium(2DCC)Materials Innovation Platform Materials Research InstituteThe Pennsylvania State UniversityUniversity ParkPA16802USA Department of Physics Karamanoglu Mehmetbey UniversityKaraman70000Turkey Department of Electrical Engineering The University of AlabamaTuscaloosa35487ALUSA

Reproducible wafer-scale growth of two-dimensional(2D)materials using the Chemical Vapor Deposition(CVD)process with precise control over their properties is challenging due to a lack of understanding of the growth mechanisms spanning over several length scales and sensitivity of the synthesis to subtle changes in growth conditions.A multiscale computational framework coupling Computational Fluid Dynamics(CFD),Phase-Field(PF),and reactive Molecular Dynamics(MD)was developed–called the CPM model–and experimentally *** between theoretical predictions and thorough experimental measurements for a Metal-Organic CVD(MOCVD)-grown WSe_(2)model material revealed the full power of this computational ***-area uniform 2D materials are synthesized via MOCVD,guided by computational *** developed computational framework provides the foundation for guiding the synthesis of wafer-scale 2D materials with precise control over the coverage,morphology,and properties,a critical capability for fabricating electronic,optoelectronic,and quantum computing devices.

关键词： MOCVD precise synthesis

WSe_2 as a saturable absorber for multi-gigahertz Q-switched mode-locked waveguide lasers [Invited]

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Chinese Optics Letters 2019年第2期17卷 65-69页

作者： Ziqi Li Rang Li Chi Pang Yuxia Zhang Haohai Yu Feng Chen School of Physics State Key Laboratory of crystal Materials Shandong University State Key Laboratory of crystal Materials and Institute of crystal MaterialsShandong University

Graphene and other extraordinary two-dimensional materials together with recent advances in optical modulators have set the foundations for the widespread applications of next-generation optoelectronic devices. In this work, we report on the high-performance fundamentally mode-locked waveguide laser modulated by chemicalvapor-deposition-grown WSe2 as a saturable absorber. By incorporating a WSe2 sample into a monolithic Nd:YVO4 waveguide platform, 6.526 GHz picosecond pulsed laser generation has been achieved at the wavelength of 1 μm with pulse duration of 47 ps.

关键词： WSe2 saturable absorber

BaYOBO_(3):A deep-ultraviolet rare-earth oxy-borate with a large second harmonic generation response

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Science China Chemistry 2021年第7期64卷 1184-1191页

作者： Mengen Gao Hongping Wu Hongwei Yu Zhanggui Hu Jiyang Wang Yicheng Wu Tianjin Key Laboratory of Functional crystal Materials Institute of Functional CrystalTianjin University of TechnologyTianjin 300384China

Deep-ultraviolet(UV)nonlinear optical(NLO)crystals with excellent performances are of great importance in laser science and ***,to design and synthesize an ideal deep-UV NLO material with a balance between second harmonic generation(SHG)response and UV cut-off edge is still a huge ***,a new oxy-borate BaYOBO_(3)(BaYBO)was designed and synthesized by substituting Be^(2+)with Y^(3+)from Sr_(2)Be_(2)B_(2(O_(7).The BaYBO features a stable three-dimensional framework and satisfies the property balance between a large SHG response(~2.6×KH_(2)PO_(4)KDP))and a short UV cut-off edge(2+)with Y^(3+)cations is also a feasible strategy for developing new deep-UV NLO crystals.

关键词： deep-ultraviolet nonlinear optical materials second harmonic generation structure-property relationship rare-earth cation

Synthesis, crystal Structure and Luminescence Property of a 2D Mn(Ⅱ) Coordination Polymer Based on Isoniazid

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Chinese Journal of Structural Chemistry 2012年第10期31卷 1490-1496页

作者：蒋正静徐健李荣清 Jiangsu Key Laboratory for the Chemistry of Low-dimensional Materials Huaiyin Normal University

A novel 2D Mn（II） coordination polymer [Mn（CH3COO）2（INH）]n （INH = isoniazid） has been synthesized in DMF solution with isoniazid and Mn（CH3COO）2. The polymer was characterized by single-crystal X-ray diffraction analysis, FTIR and X-ray powder diffraction （XRPD）. The crystal belongs to the monoclinic system, space group P2flc with a = 9.3251 （18）, b = 16.340（3）, c = 8.8096（17） A, β = 94.747（3）°, V = 1337.7（4） A3, Z = 4, μ（MoKa） = 1.006 mm-1, F（000） = 636, R = 0.0754 and wR = 0.1375 （I 〉 2σ（I））. In the complex, each Mn（II） atom is coordinated to three CH3COO groups and two INH ligands. The Mn（II） atoms locate in a distorted coordination octahedron and are bridged by CH3COO＂ ions to form a 1D S shaped chain extending along the c direction. The INH molecules act as bridges to link the Mn（II） atoms of adjacent chains and further construct a lamellar polymer. The remaining coordination site is occupied by an O atom of the other CH3COO. The experimental results show that the title complex has good luminescence property and could be used as potential optical materials.

关键词： manganese isoniazid crystal structure luminescence property

Characterization and Non-isothermal Decomposition Kinetic Analysis of PS/FeNi_3 Nanocomposites

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Chinese Journal of Structural Chemistry 2010年第10期29卷 1593-1598页

作者：丁建旭廖其龙王圣来杨定明王新强 State Key Laboratory of crystal Materials and Institute of crystal Materials Shandong University Department of Material Science and Engineering Southwest University of Science and Technology

Polystyrene/iron-nickel （PS/FeNi3） nanocomposites were synthesized via an in-situ polymerization route and characterized by XRD,SEM and FTIR. FeNi3 nanoparticles were characterized by TEM and XRD. The pure FeNi3 nanoparticles （100～125 nm） were highly clustered and percolated through the PS matrix. When the content of FeNi3 nanoparticles reached 5 wt%,an interaction between FeNi3 nanoparticles and PS matrix was observed. The thermal decomposition behavior of PS/FeNi3 nanocomposites was investigated by thermal analysis. The activation energies （E） and pre-exponential factors （lnA） were calculated by using Archar method. The results show that the thermal decomposition of pure PS is a one-dimensional diffusion mechanism. A three-dimensional diffusion mechanism appears when FeNi3 nanoparticles incorporate. The E of PS/FeNi3 nanocomposites with different FeNi3 contents is 217.5,225.3,180.6 and 73.0 kJ·mol-1,and the corresponding lnA is 35.6,34.9,27.5 and 10.4 S-1,respectively.

关键词： polystyrene nanocomposites non-isothermal decomposition kinetics

Hydrothermal Synthesis and crystal Structure of a New Polyoxovanadate:[Mn(en)_3]_2en_(0.5)[HV_8~ⅤV_8~ⅣO_(38)(Cl)]·4.5H_2O(en=Ethylenediamine)

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Chinese Journal of Structural Chemistry 2008年第11期27卷 1311-1316页

作者：党东宾金亚南柏 孙继德王敬平 Institute of Molecular and crystal Engineering School of Chemistry and Chemical EngineeringUniversity of Henan

A new compound has been synthesized under hydrothermal conditions and characterized by IR, elemental analysis, XPS and single-crystal X-ray diffraction analysis. The title compound [Mn（en）3]2en0.5[HV8VV8IVO38（CI）]·4.5H2O crystallizes in monoclinic, space group C2/c, with a = 17.016（4）, b = 18.858（4）, c = 18.872（4） A, β = 93.667（4）°, V = 6043（2）A3, Z = 4, Dc = 2.242 g/cm3, Mr = 2040.12, F（000） = 4020,μ = 2.895 mm-1, Rint = 0.0921, R = 0.0649 and wR = 0.1325. Single-crystal X-ray structure analysis indicates that the title compound consists of a polyanion [HV8VV8IVO38（CI）]4- cage, two [Mn（en）3]2^2＋ cations, four and a half lattice waters and a half ethylenediamine. In addition, intermolecular O-H...N, O-H...O, N-H...O and C-H...O hydrogen bonds link the molecules together to form a three-dimensional structure.

关键词： polyoxovanadate crystal structure hydrothermal synthesis

Antiresonance induced spin-polarized current generation

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Chinese Physics B 2011年第12期20卷 346-349页

作者：尹笋闵文静高琨解士杰刘德胜 Department of Physics and State Key Laboratory of crystal Materials Shandong University

According to the one-dimensional antiresonance effect （Wang X R, Wang Y and Sun Z Z 2003 Phys. Rev. B 65 193402）, we propose a possible spin-polarized current generation device. Our proposed model consists of one chain and an impurity coupling to the chain. The energy level of the impurity can be occupied by an electron with a specific spin, and the electron with such a spin is blocked because of the antiresonance effect. Based on this phenomenon our model can generate the spin-polarized current flowing through the chain due to different polarization rates. On the other hand, the device can also be used to measure the generated spin accumulation. Our model is feasible with today＇s technology.

关键词： antiresonance spin-polarized current impurity

Coupled extension and thickness-twist vibrations of lateral field excited AT-cut quartz plates

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Acta Mechanica Sinica 2014年第1期30卷 67-72页

作者： Ting-Feng Ma Rong-Xing Wu Ji Wang Jian-Ke Du Li-Li Yuan Fa-Peng Yu Chao Xie Piezoelectric Device Laboratory School of Mechanical Engineering & MechanicsNingbo University Department of Architectural Engineering Ningbo Polytechnic State Key Lab of crystal Materials and Institute of crystal Materials Shandong University

In this paper, the coupled extension and thickness- twist vibrations are studied for AT-cut quartz plates under Lateral Field Excitation （LFE） with variations along the x1- direction. Mindlin＇s two-dimensional equations are used for anisotropic crystal plates. Both free and electrically forced vibrations are considered. Important vibration characteristics are obtained, including dispersion relations, frequency spectra, and motional capacitances. It is shown that, to avoid the effects of the couplings between extension and thickness-twist vibrations, a series of discrete values of the length/thickness ratio of the crystal plate need to be excluded. The results are of fundamental significance for the design of LFE resonators and sensors.

关键词： Lateral field excitation - Resonators Quartz Thickness-twist vibrations

Synthesis, Characterization and crystal Structure Determination of a Thiocyanato Bridged One-dimensional Polymeric Complex of Cadmium(Ⅱ)

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Chinese Journal of Structural Chemistry 2008年第6期27卷 673-676页

作者：柏 潘晓静党东宾尚伟丽王敬平 Institute of Molecular and crystal Engineering School of Chemistry and Chemical EngineeringUniversity of Henan

A new one-dimensional polymeric complex [Cd（SCN）2（H2O）]L （L = N,N′-bis（furan- 2-ylmethylene）hydrazine） has been synthesized and characterized by IR, UV spectra, TG-DTA technique and single-crystal X-ray diffraction analysis. It crystallizes in triclinic, pace group P1^- with a = 5.9268（8）, b = 10.8678（15）, c = 13.3671（19） A, α = 109.295（2）, β = 95.092（2）, γ = 97.8580（10）°, V = 796.70（19）A^3, Z = 2, C12H10CdN4O3S2, Mr = 434.76, μ = 1.648 mm^-1, Dc = 1.812 g/cm^3, F（000） = 428, R = 0.0308 and wR = 0.0769. The crystal structure reveals that the structure of [Cd（SCN）2（H2O）]n features di-μ-1,3-thiocyante bridges and 1D chains. The octahedrally coordinated Cd atom is surrounded by one oxygen atom from water molecule, three S atoms and two N atoms from five di-μ-1,3 thiocyanato bridges. The Cd atoms are connected by two di-μ-1,3 thiocyanato bridges with the Cd（1）…Cd（1A） separation of 4.239（1） A and Cd（1）...Cd（1B） of 5.852（1）/~. In addition, the one-dimensional straight chain structure is further connected by multiform intermolecular N-H…O hydrogen bonds and π-π interactions to form a three-dimensional supramolecular structure.

关键词： eadmium(Ⅱ) crystal structure one-dimension thioeyanato bridging