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Quantum anomalous Hall effect in two-dimensional Cu-dicyanobenzene coloring-triangle lattice

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Nano Research 2020年第6期13卷 1571-1575页

作者： Yixuan Gao Yu-Yang zhang Jia-Tao Sun Lizhi zhang shengbai zhang Shixuan Du Institute of Physics Chinese Academy of SciencesBeijing100190China University of Chinese Academy of Sciences Beijing100049China CAS Center for Excellence in Topological Quantum Computation Beijing100190China School of Information and Electronics MIIT Key Laboratory for Low-Dimensional Quantum Structure and DevicesBeijing Institute of TechnologyBeijing100081China Rensselaer Polytechnic Institute TroyNew York12180USA Songshan Lake Materials Laboratory Dongguan523808China

Metrics details Abstract Magnetic two-dimensional(2D)topological insulators with spontaneous magnetization have been predicted to host quantum anomalous Hall effects(QAHEs).For organic topological insulators,the QAHE only exists in honeycomb or Kagome organometallic lattices based on theoretical ***,coloring-triangle(CT)lattice has been found to be mathematically equivalent to a Kagome lattice,suggesting a potential 2D lattice to realize ***,based on first-principles calculations,we predict an organometallic CT lattice,Cu-dicyanobenzene(DCB),to be a stable QAH *** exhibits ferromagnetic(FM)properties as a result of the charge transfer from metal atoms to DCB ***,based on the Ising model,the Curie temperature of the FM ordering is calculated to be around 100 *** the Chern numbers and the chiral edge states of the semi-infinite Cu-DCB edge structure,which occur inside the spin-orbit coupling band gap,confirm its nontrivial topological *** make the Cu-DCB CT lattice an ideal candidate to enrich the family of QAH insulators.

关键词： quantum anomalous Hall effect organic topological insulators coloring-triangle lattice Kagome lattice

Tuning the structures of two-dimensional cuprous oxid econfined on Au（111）

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Nano Research 2018年第11期11卷 5957-5967页

作者： Qingfei Liu Nannan Han shengbai zhang Jijun Zhao Fan Yang Xinhe Bao State Key Laboratory of Catalysis Collaborative Innovation Center of Chemistry for Energy Materials Dafian Institute of Chemical Physics Chinese Academy of Sciences Zhongshan Road 457 Dalian 116023 China Key Laboratory of Materials Modification by Laser Ion and Electron Beams Dalian University of Technology Ministry of EducationDalian 116024 China Department of Physics Applied Physics and Astronomy Rensselaer Polytechnic Institute Troy NY 12180 USA University of Chinese Academy of Sdences Beijing 100049 China

Two-dimensional (2D) cuprous oxide (Cu2O) nanostructures (NSs) of monolayer thickness were synthesized on Au(111) and characterized using atomic-resolution scanning tunneling microscopy, X-ray photoelectron spectroscopy, and density functional theory (DFT) calculations. The surface and edge structures of 2D Cu2O were resolved at the atomic level and found to exhibit a graphene-like lattice structure. Cu2O NSs grew preferentially at the face centered cubic (fcc) domains of Au(111). Depending on the annealing temperature, the shapes and structures of Cu2O NSs were found to vary from elongated islands with a defective hexagonal lattice (mostly topological 5-7 defects) to triangular NSs with an almost-perfect hexagonal lattice. The edge structures of Cu2O NSs also varied with the annealing temperature, from predominantly the arm-chair 56 structure at 400 K to almost exclusively the zig-zag structure at 600 K. DFT calculations suggested that the herringbone ridges of Au(111) confined the growth and structure of Cu2O NSs on Au(111). As such, the arm-chair edges of Cu2O NSs, which are less stable than the zig-zag edges, could be exposed preferentially at 400 K. Cu2O NSs developed into the thermodynamically-favored triangular form and exposed zig-zag edges at 600 K, when the Au(111) substrate became mobile. The confined growth of 2D cuprous oxide on Au(111) demonstrated the importance of metal-oxide interactions in tuning the structures of supported 2D oxide NSs.

关键词： cuprous oxide Au(111) scanning tunneling microscopy confine

Chalcogenide Perovskite YScS3 as a Potential p-Type Transparent Conducting Material

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Chinese Physics Letters 2020年第9期37卷 61-66页

作者： Han zhang Chen Ming Ke Yang Hao Zeng shengbai zhang Yi-Yang Sun School of Materials Science and Engineering Shandong UniversityJinan 250061China State Key Laboratory of High Performance Ceramics and Superfine Microstructure Shanghai Institute of CeramicsChinese Academy of SciencesShanghai 201899China Department of Physics Applied Physics&AstronomyRensselaer Polytechnic InstituteTroyNew York 12180USA School of Physics and Electronics Hunan UniversityChangsha 410082China Department of Physics University at BuffaloThe State University of New YorkBuffaloNew York 14260USA

Transparent conducting materials(TCMs)have been widely used in optoelectronic applications such as touchscreens,flat panel displays and thin film solar *** applications of TCMs are currently dominated by n-type doped ***-performance p-type TCMs are still lacking due to their low hole mobility or p-type doping bottleneck,which impedes efficient device design and novel applications such as transparent ***,based on first-principles calculations,we propose chalcogenide perovskite YScS3 as a promising p-type *** to our calculations,its optical absorption onset is above 3 eV,which allows transparency to visible *** hole conductivity effective mass is 0.48 m0,which is among the smallest in p-type TCMs,suggesting enhanced hole *** could be doped to p-type by group-Ⅱelements on cation sites,all of which yield shallow *** these properties,YSCS3 holds great promise to enhancing the performance of p-type TCMs toward their n-type counterparts.

关键词： smallest holds transparency

Benchmarking PBE+D3 and SCAN+rVV10 methods using potential energy surfaces generated with MP2+?CCSD(T) calculation

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Chinese Physics B 2020年第1期29卷 212-217页

作者： Jie Chen Weiyu Xie Kaihang Li shengbai zhang Yi-Yang Sun Department of Physics Xiamen UniversityXiamen 361005China State Key Laboratory of High Performance Ceramics and Superfine Microstructure Shanghai Institute of CeramicsChinese Academy of SciencesShanghai 201899China Institute of Chemical Materials China Academy of Engineering PhysicsMianyang 621999China Department of Physics Applied Physicsand AstronomyRensselaer Polytechnic InstituteTroyNew York 12180USA

We develop a benchmark system for van der Waals interactions obtained with MP2+△CCSD(T)method at complete basis set *** this benchmark,we examine the widely used PBE+D3 method and recently developed SCAN+rVV10 method for density functional theory *** benchmark is based on two molecules:glycine(or Gly,an amino acid)and uracil(or U,an RNA base).We consider six dimer configurations of the two monomers and their potential energy surfaces as a function of relative distance and rotation *** Gly-Gly,Gly-U,and U-U pairs represent London dispersion,hydrogen bonding,andπ–πstacking interactions,*** results show that both PBE+D3 and SCAN+rVV10 methods can yield accuracy better than 1 kcal/mol,except for the cases when the distance between the two monomers is significantly smaller than the equilibrium *** such a case,neither of these methods can yield uniformly accurate results for all the *** addition,it is found that the SCAN and SCAN+rVV10 methods can reproduce some subtle features in a rotational potential energy curve,while the PBE,PBE+D3,and the local density approximation fail.

关键词： van der Waals force meta-GGA density functional theory CCSD(T)

Defects in Statically Unstable Solids: The Case for Cubic Perovskite α-CsPbI3

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Chinese Physics Letters 2022年第4期39卷 28-35页

作者： Xiaowei Wu Chen Ming Jing Shi Han Wang Damien West shengbai zhang Yi-Yang Sun State Key Laboratory of High Performance Ceramics and Superfine Microstructure Shanghai Institute of CeramicsChinese Academy of SciencesShanghai 201899China Department of Physics Jiangxi Normal UniversityNanchang 330022China Chemical Sciences Division Lawrence Berkeley National LaboratoryBerkeleyCalifornia 94720USA Department of Physics Applied Physicsand AstronomyRensselaer Polytechnic InstituteTroyNew York 12180USA

High-temperature phases of solids are often dynamically stable ***-principles study of point defects in such solids at 0 K is prohibited by their static instability,which results in random structures of the defect-containing supercell so that the total energy of the supercell is randomly affected by structural distortions far away from the *** cubic perovskiteα-Cs Pb I_(3) as an example,we first present the problem incurred by the static instability and then propose an approach based on molecular dynamics to carry out ensemble average for tackling the *** affordable simulation time,we obtain converged defect ionization energies,which are unattainable by a standard approach and allow us to evaluate its defect tolerance *** work paves the way for studying defects in statically unstable solids.

关键词： property solids defect

Excitation to defect-bound band edge states in twodimensional semiconductors and its effect on carrier transport

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npj Computational Materials 2019年第1期5卷 1070-1075页

作者： Dan Wang Dong Han Damien West Nian-Ke Chen Sheng-Yi Xie Wei Quan Tian Vincent Meunier shengbai zhang Xian-Bin Li State Key Laboratory on Integrated Optoelectronics College of Electronic Science and EngineeringJilin University130012 ChangchunChina State Key Laboratory of Luminescence and Applications Changchun Institute of OpticsFine Mechanics and PhysicsChinese Academy of Sciences130033 ChangchunChina Department of Physics Applied Physics&AstronomyRensselaer Polytechnic InstituteTroyNY 12180USA College of Chemistry and Chemical Engineering Chongqing UniversityHuxi Campus401331 ChongqingChina

The ionization of dopants is a crucial process for electronics,yet it can be unexpectedly difficult in two-dimensional materials due to reduced screening and *** first-principles calculations,here we propose a dopant ionization process for twodimensional semiconductors where charge carriers are only excited to a set of defect-bound band edge states,rather than to the true band edge states,as is the case in *** defect-bound states have small enough ionization energies but large enough spatial *** a modest defect density,carriers can transport through band by such states.

关键词： defect semiconductors states

Direct observation of Pt nanocrystal coalescence induced by electron-excitation-enhanced van der Waals interactions

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Nano Research 2014年第3期7卷 308-314页

作者： Ying Jiang Yong Wang Yu Yang zhang Zhengfei zhang Wentao Yuan Chenghua Sun Xiao Wei Casey N. Brodsky Chia-Kuang Tsung Jixue Li Xiaofeng zhang Scott X. Mao shengbai zhang Ze zhang Center of Electron Microscopy and State Key Laboratory of Silicon Materials Department of Materials Science and Engineering Zhejiang University Hangzhou 310027 China Department of Physics Applied Physics and Astronomy Rensselaer Polytechnic Institute Troy New York 12180 USA Centre for Computational Molecular Science Australian Institute for Bioengineering and Nanotechnology University of Queensland St Lucia QLD 4072 Australia Department of Chemistry Boston College Chestnut Hill MA 02467 USA Hitachi High Technologies America Pleasanton CA 94588 USA Department of Mechanical Engineering and Materials Science University of Pittsburgh Pittsburgh PA 15261 USA

Nanocrystal coalescence has attracted paramount attention in nanostructure fabrication in the past decades. Tremendous endeavor and progress have been made in understanding its mechanisms, benefiting from the development of transmission electron microscopy. However, many mechanisms still remain unclear, especially for nanocrystals that lack a permanent dipole moment standing on a solid substrate. Here, we report an in situ coalescence of Pt nanocrystals on an amorphous carbon substrate induced by electron-excitation- enhanced van der Waals interactions studied by transmission electron microscopy and first principles calculations. It is found that the electron-beam-induced excitation can significantly enhance the van der Waals interaction between Pt nanocrystals and reduce the binding energy between Pt nanocrystals and the carbon substrate, both of which promote the coalescence. This work extends our understanding of the nanocrystal coalescence observed in a transmission electron microscope and sheds light on a potential pathway toward practical electron- beam-controlled nanofabrication.

关键词： Pt nanocrystals coalescence electron excitation van der Waals interactions

Two-dimensional In_(2)Se_(3):A rising advanced material for ferroelectric data storage

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InfoMat 2022年第8期4卷 54-81页

作者： Yu-Ting Huang Nian-Ke Chen Zhen-Ze Li Xue-Peng Wang Hong-Bo Sun shengbai zhang Xian-Bin Li State Key Laboratory of Integrated Optoelectronics College of Electronic Science and EngineeringJilin UniversityChangchunChina State Key Lab of Precision Measurement Technology and Instruments Department of Precision InstrumentTsinghua UniversityBeijingChina Department of Physics Applied Physicsand AstronomyRensselaer Polytechnic InstituteTroyNew YorkUSA

Ferroelectric memory is a promising candidate for next-generation nonvolatile memory owing to its outstanding performance such as low power consump-tion,fast speed,and high ***,the ferroelectricity of conven-tional ferroelectric materials will be eliminated by the depolarization field when the size drops to the nanometer *** a result,the miniaturization of ferroelectric devices was hindered,which makes ferroelectric memory unable to keep up with the development of integrated-circuit(IC)***,a two-dimensional(2D)In2Se3 was reported to maintain stable ferro-electricity at the ultrathin scale,which is expected to break through the bottle-neck of ***,devices based on 2D In2Se3,including the ferroelectric field-effect transistor,ferroelectric channel transistor,synaptic fer-roelectric semiconductor junction,and ferroelectric memristor were ***,a comprehensive understanding of the structures and the ferroelectric-switching mechanism of 2D In2Se3 is still ***,the atomic structures of different phases,the dynamic mechanism of ferroelectric switching,and the performance/functions of the latest devices of 2D In2Se3 are ***,the correlations among the structures,the properties,and the device performance are ***,several crucial problems or challenges and possible research directions are put *** hope that this review paper can provide timely knowledge and help for the research commu-nity to develop 2D In2Se3 based ferroelectric memory and computing technol-ogy for practical industrial applications.

关键词： 2D ferroelectric device 2D ferroelectric material 2D In2Se3 neuromorphic computing nonvolatile memory

Time-dependent density-functional theory molecular-dynamics study on amorphization of Sc-Sb-Te alloy under optical excitation

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npj Computational Materials 2020年第1期6卷 1376-1380页

作者： Xue-Peng Wang Xian-Bin Li Nian-Ke Chen Junhyeok Bang Ryky Nelson Christina Ertural Richard Dronskowski Hong-Bo Sun shengbai zhang State Key Laboratory of Integrated Optoelectronics College of Electronic Science and EngineeringJilin University130012 ChangchunChina Department of Physics Chungbuk National University28644 ChungbukRepublic of Korea Institute of Inorganic Chemistry RWTH Aachen University52056 AachenGermany Hoffmann Institute of Advanced Materials Shenzhen Polytechnic518055 ShenzhenChina State Key Lab of Precision Measurement Technology and Instruments Department of Precision Instrument Tsinghua Univerwsity100084 BeijingChina Department of Physics Applied Physicsand AstronomyRensselaer Polytechnic InstituteTroyNY 12180USA

Recently,all-optical memory and optical-computation properties of phase-change materials are receiving intensive *** writing/erasing information in these devices is usually achieved by laser pulses,the interaction between the laser and the phase-change materials becomes a key issue for such new *** this work,by a time-dependent density-functional theory molecular-dynamics study,the physics underlying the optical excitation induced amorphization of Sc-Sb-Te is revealed,which goes back to superatom-like Sc-centered structural *** motifs are found to be still robust under the excitation.

关键词： optical excitation theory