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Proposal for valleytronic materials:Ferrovalley metal and valley gapless semiconductor

Frontiers of physics 2024年第2期19卷 131-139页

作者： san-dong guo Yu-Ling Tao Guangzhao Wang Shaobo Chen dong Huang Yee Sin Ang School of Electronic Engineering Xi’an University of Posts and TelecommunicationsXi’an 710121China Key Laboratory of Extraordinary Bond Engineering and Advanced Materials Technology of Chongqing School of Electronic Information EngineeringYangtze Normal UniversityChongqing 408100China College of Electronic and Information Engineering Anshun UniversityAnshun 561000China Science Mathematics and Technology(SMT)Singapore University of Technology and Design(SUTD)8 Somapah RoadSingapore 487372Singapore

Valleytronic materials can provide new degrees of freedom to future electronic *** this work,the concepts of the ferrovalley metal(FVM)and valley gapless semiconductor(VGS)are proposed,which can be achieved in valleytronic bilayer systems by electric field *** valleytronic bilayer systems,the interaction between out-of-plane ferroelectricity and A-type antiferromagnetism can induce layer-polarized anomalous valley Hall(LP-AVH)*** K and−K valleys of FVM are both metallic,and electron and hole carriers simultaneously *** the extreme case,the FVM can become VGS by analogizing spin gapless semiconductor(SGS).Moreover,it is proposed that the valley splitting enhancement and valley polarization reversal can be achieved by electric field engineering in valleytronic bilayer *** the bilayer RuBr_(2)as an example,our proposal is confirmed by the first-principle *** FVM and VGS can be achieved in bilayer RuBr_(2)by applying electric *** appropriate electric field range,increasing electric field can enhance valley splitting,and the valley polarization can be reversed by flipping electric field *** effectively tune valley properties by electric field in bilayer systems,the parent monolayer should possess out-of-plane magnetization,and have large valley *** results shed light on the possible role of electric field in tuning valleytronic bilayer systems,and provide a way to design the ferrovalley-related material by electric field.

关键词： valleytronics electric field bilayer

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Tuning transport coefficients of monolayer MoSi_(2)N_(4) with biaxial strain

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Chinese Physics B 2021年第6期30卷 484-489页

作者： Xiao-Shu guo san-dong guo School of Electronic Engineering Xi'an University of Posts and TelecommunicationsXi'an 710121China Key Laboratory of Advanced Semiconductor Devices and Materials Xi'an University of Posts and TelecommunicationsXi'an 710121China

Experimentally synthesized MoSi_(2)N_(4)(Science 369 670(2020)) is a piezoelectric semiconductor. Here, we systematically study the large biaxial(isotropic) strain effects(0.90–1.10) on electronic structures and transport coefficients of monolayer MoSi_(2)N_(4) by density functional theory(DFT). With a/a0 from 0.90 to 1.10, the energy band gap firstly increases, and then decreases, which is due to transformation of conduction band minimum(CBM). Calculated results show that the MoSi_(2)N_(4) monolayer is mechanically stable in the considered strain range. It is found that the spin-orbital coupling(SOC) effects on Seebeck coefficient depend on the strain. In unstrained MoSi_(2)N_(4), the SOC has neglected influence on Seebeck coefficient. However, the SOC can produce important influence on Seebeck coefficient, when the strain is applied,for example, 0.96 strain. The compressive strain can change relative position and numbers of conduction band extrema(CBE), and then the strength of conduction bands convergence can be enhanced, to the benefit of n-type ZT_e. Only about0.96 strain can effectively improve n-type ZT_e. Our works imply that strain can effectively tune the electronic structures and transport coefficients of monolayer MoSi_(2)N_(4), and can motivate farther experimental exploration.

关键词： MoSi_(2)N_(4) electronic transport 2D materials

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Correlation-driven threefold topological phase transition in monolayer OsBr_(2)

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Frontiers of physics 2023年第3期18卷 121-130页

作者： san-dong guo Yu-Ling Tao Wen-Qi Mu Bang-Gui Liu School of Electronic Engineering Xi’an University of Posts and TelecommunicationsXi’an 710121China Beijing National Laboratory for Condensed Matter Physics Institute of PhysicsChinese Academy of SciencesBeijing 100190China School of Physical Sciences University of Chinese Academy of SciencesBeijing 100190China

Spin–orbit coupling(SOC)combined with electronic correlation can induce topological phase transition,producing novel electronic ***,we investigate the impact of SOC combined with correlation effects on physical properties of monolayer OsBr_(2),based on first-principles calculations with generalized gradient approximation plus U(GGA+U)*** intrinsic out-of-plane magnetic anisotropy,OsBr_(2)undergoes threefold topological phase transition with increasing U,and valleypolarized quantum anomalous Hall insulator(VQAHI)to half-valley-metal dxy dx2−y2 dz2¯6m2(HVM)to ferrovalley insulator(FVI)to HVM to VQAHI to HVM to FVI transitions can be *** topological phase transitions are connected with sign-reversible Berry curvature and band inversion between/and *** to symmetry,piezoelectric polarization of OsBr_(2)is confined along the in-plane armchair direction,and only one d11 is *** a given material,the correlation strength should be fixed,and OsBr_(2)may be a piezoelectric VQAHI(PVQAHI),piezoelectric HVM(PHVM)or piezoelectric FVI(PFVI).The valley polarization can be flipped by reversing the magnetization of Os atoms,and the ferrovalley(FV)and nontrivial topological properties will be suppressed by manipulating out-of-plane magnetization to in-plane *** considered reasonable U range,the estimated Curie temperatures all are higher than room *** findings provide a comprehensive understanding on possible electronic states of OsBr_(2),and confirm that strong SOC combined with electronic correlation can induce multiple quantum phase transition.

关键词： correlation SOC phase transition piezoelectricity

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Electronic and optical properties of single-layer MoS2

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Frontiers of physics 2018年第4期13卷 123-128页

作者： Hai-Ming dong san-dong guo Yi-Feng Duan Fei Huang Wen Xu Jin Zhang School of Physical Science and Technology China University of Mining and Technology Xuzhou 221116 China Low Carbon Energy Institute China University of Mining and Technology Xuzhou 221116 China Key Laboratory of Materials Physics Institute of Solid State Physics Chinese Academy of Sciences Hefei 230031 China Department of Physics Yunnan University Kunming 650091 China

The electronic structures of a MoS2 monolayer are investigated with the all-electron first principle calculations based on the density functional theory （DFT） and the spin-orbital couplings （SOCs）. Ore＂ results show that the monolayer MoS2 is a direct band gap semiconductor with a band gap of 1.8 eV. The SOCs and d-electrons in Mo play a very significant role in deciding its electronic and optical properties. Moreover, electronic elementary excitations are studied theoretically within the diagram- matic self-consistent field theory. Under random phase approximation, it shows that two branches of plasmon modes can be achieved via the conduction-band transitions due to the SOCs, which are different from the plasmons in a two-dimensional electron gas and graphene owing to the quasi-linear energy dispersion in single-layer MoS2. Moreover, the strong optical absorption up to 105 cm-1 and two optical absorption edges I and II can be observed. This study is relevant to the applications of monolayer MoS2 as an advanced photoelectronic device.

关键词： MoS2 electronic and optical properties

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Electronic structure and optical properties of Ge-and F-doped α-Ga2O3:First-principles investigations

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Chinese Physics B 2020年第12期29卷 402-407页

作者： Ti-Kang Shu Rui-Xia Miao san-dong guo Shao-Qing Wang Chen-He Zhao Xue-Lan Zhang School of Electronic Engineering Xi’an University of Posts&TelecommunicationsXi’an 710121China

The prospect ofα-Ga2O3 in optical and electrical devices application is *** order to obtain better performance,Ge and F elements with similar electronegativity and atomic size are selected as *** on density functional theory(DFT),we systematically research the electronic structure and optical properties of dopedα-Ga2O3 by GGA+U calculation *** results show that Ge atoms and F atoms are effective n-type *** Ge-dopedα-Ga2O3,it is probably obtained under O-poor ***,for F-dopedα-Ga2O3,it is probably obtained under O-rich *** doping system of F element is more stable due to the lower formation *** this investigation,it is found that two kinds of doping can reduce theα-Ga2O3 band gap and improve the *** is more,it is observed that the absorption edge after doping has a blue shift and causes certain absorption effect on the visible *** the whole scale of comparison,Ge doping is more suitable for the application of transmittance materials,yet F doping is more appropriate for the application of deep ultraviolet *** expect that our research can provide guidance and reference for preparation ofα-Ga2O3 thin films and photoelectric devices.

关键词： DFT GGA+U calculation method α-Ga2O3 doping

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Resonance mechanism of flapping wing based on fluid structure interaction simulation

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Chinese Journal of Aeronautics 2024年第5期37卷 243-262页

作者： Yueyang guo Wenqing YANG Yuanbo dong dong XUE National Key Laboratory of Science and Technology on Aerodynamic Design and Research School of AeronauticsNorthwestern Polytechnical UniversityXi'an 710072China Research&Development Institute of Northwestern Polytechnical University in Shenzhen Shenzhen 518063China Yangtze River Delta Research Institute of Northwestern Polytechnical University Taicang 215400China

Certain insect species have been observed to exploit the resonance mechanism of their *** order to achieve resonance and optimize aerodynamic performance,the conventional approach is to set the flapping frequency of flexible wings based on the Traditional Structural Modal(TSM)***,there exists controversy among researchers regarding the relationship between frequency and aerodynamic *** that the structural response of wings can be influenced by the surrounding air vibrations,an analysis known as Acoustic Structure Interaction Modal(ASIM)is introduced to calculate the resonant *** this study,Fluid Structure Interaction(FSI)simulations are employed to investigate the aerodynamic performance of flapping wings at modal frequencies derived from both TSM and ASIM *** performance is evaluated for various mass ratios and frequency ratios,and the findings indicate that the deformation and changes in vortex structure exhibit similarities at mass ratios that yield the highest aerodynamic ***,the flapping frequency associated with the maximum time-averaged vertical force coefficient at each mass ratio closely aligns with the ASIM frequency,as does the frequency corresponding to maximum ***,the ASIM analysis can provide an effective means for predicting the optimal flapping frequency for flexible ***,it enables the prediction that flexible wings with varying mass ratios will exhibit similar deformation and vortex structure *** paper offers a fresh perspective on the ongoing debate concerning the resonance mechanism of Flexible Flapping Wings(FFWs)and proposes an effective methodology for predicting their aerodynamic performance.

关键词： Flexible Flapping Wing(FFW) Acoustic Structure Interaction Modal(ASIM) Fluid Structure Interaction(FSI) Resonance mechanism Aerodynamic performance

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A General Simulation Method for Complex Deformation of Irregular-Shaped Origami Configurations

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Acta Mechanica Solida Sinica 2024年第1期37卷 90-98页

作者： Zhaochen dong Yichao Zhu Xu guo State Key Laboratory of Structural Analysis for Industrial Equipment Department of Engineering MechanicsInternational Research Center for Computational MechanicsDalian University of TechnologyDalian 116023China

Most existing treatments for origami-folding simulations have focused on regular-shaped *** article aims to introduce a general strategy for simulating and analyzing the deformation process of irregular shapes by means of computational capabilities *** better simulate origami deformation with folding orders,the concept of plane follow-up is introduced to achieve automated computer simulation of complex folding patterns,thereby avoiding intersection and penetration between *** on the evaluation criteria such as the lowest storage energy with tightening and the fastest pace from tightening to unfolding,the optimal crease distribution patterns for four irregular(‘N’-,‘T’-,‘O’-,and‘P’-shaped)origami configurations are then presented under five *** the dimensions of the origami are fixed,it is discovered that simpler folding patterns lead to faster deformation of the origami *** the folding complexity is fixed,higher strain energy results in more rapid origami expansion.

关键词： Irregular-shaped origami Complex deformation Computer-aided origami design General simulation

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Recent Advances in Pd-Catalyzed Reactions Involving the “On-Water” Mechanism

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Chinese Journal of Chemistry 2024年第5期42卷 533-542页

作者： dong Wei guo-Qiang Lin State Key Laboratory of Systems Medicine for Cancer Shanghai Cancer InstituteShanghai Key Laboratory of Systems Regulation and Clinical Translation for CancerRen Ji HospitalShanghai Jiao Tong University School of MedicineShanghai200127 China State Key Laboratory of Chemical Biology Shanghai Institute of Organic ChemistryUniversity of Chinese Academy of SciencesChinese Academy of SciencesShanghai200032 China

As the chemical industry grapples with the need for more eco-friendly practices,the use of water as a reaction medium is gaining attraction in organic *** mini-review delves into Pd-catalyzed reactions that utilize the "on-water" mechanism,spanning from 2019 to late *** reactions are neatly categorized into several types: (A) Catalytic C—H activations,(B) Mizoroki- Heck-type reactions,(C) Suzuki-Miyaura reactions,and (D) Cyclization *** showcasing the potential of water as a sustainable reaction medium for organic transformations,these reactions leave no doubt about the importance of embracing eco-friendly practices in the chemical *** Scientists In 1980,a seminal work by Breslow et *** an acceleration of reaction rate in the Diels-Alder *** and co-workers noted a significant increase in the rate of the [2σ+2σ+2π] cycloaddition of quadricyclane and dimethyl azodicarboxylate (DMAD) when the reaction was conducted in water,as opposed to when it was carried out in organic *** term "on-water" was then coined to describe this *** strategy was further expanded to transition-metal catalyzed transformations by Ackermann in ***,Varma and Leazer disclosed a Pd-catalyzed Mizoroki-Heck type arylation of alkenes with diaryliodonium salts “on-water”.The enantioselective version of "on-water" process was not realized until 2014 by the Zhou *** on,the Schaub group described a Pd-catalyzed Suzuki–Miyaura coupling reaction of electron-poor aryl chlorides with water,using only 50 ppm of catalyst *** recently,Liu and Lin extended the "on-water" strategy to Pd-catalyzed double Mizoroki-Heck *** mini-review has focused on Pd-catalyzed reactions involving the “on-water” mechanism.

关键词： Pd-catalyzed “On-water” Green chemistry Aqueous reactions Mechanism Methodology and reactions Mizoroki-Heck reaction Cross-coupling

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Density functional theory study of B- and Si-doped carbons and their adsorption interactions with sulfur compounds

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Carbon Energy 2024年第2期6卷 195-208页

作者： Peng guo Hong Zhang Shuliang dong Libao An College of Mechanical Engineering North China University of Science and TechnologyTangshanHebeiChina College of Life Sciences North China University of Science and TechnologyTangshanHebeiChina

Understanding the adsorption interactions between carbon materials and sulfur compounds has far-reaching impacts,in addition to their well-known important role in energy storage and conversion,such as lithium-ion *** this paper,properties of intrinsic B or Si single-atom doped,and B-Si codoped graphene(GR)and graphdiyne(GDY)were investigated by using density functional theory-based calculations,in which the optimal doping configurations were explored for potential applications in adsorbing sulfur *** showed that both B or Si single-atom doping and B-Si codoping could substantially enhance the electron transport properties of GR and GDY,improving their surface ***,B and Si atoms displayed synergistic effects for the codoped configurations,where B-Si codoped GR/GDY exhibited much better performance in the adsorption of sulfurcontaining chemicals than single-atom doped *** addition,results demonstrated that,after B-Si codoping,the adsorption energy and charge transfer amounts of GDY with sulfur compounds were much larger than those of GR,indicating that B-Si codoped GDY might be a favorable material for more effectively interacting with sulfur reagents.

关键词： adsorption density functional theory doping graphdiyne graphene sulfur compounds

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Mechanism of a dual-phase Ti-Nb alloy exhibiting near-linear elastic deformation

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Rare Metals 2024年第5期43卷 2282-2289页

作者： Yan guo Wang Ding Wen Ma Shun guo Hao-dong Meng Nian-Yao Xu School of Automotive Engineering Changzhou Institute of TechnologyChangzhou 213032China School of Materials Science and Engineering Jiangsu UniversityZhenjiang 212013China Youke Publishing Co. LtdChina Grinm Group Co.LtdBeijing 100088China

In this work,the underlying mechanism responsible for the near-linear elastic deformation behavior of a dual-phase Ti-Nb alloy consisting of β and α'' phase with large recoverable strain was systematically *** on in situ synchrotron X-ray diffraction(SXRD)analyses,it was found that besides intrinsic elastic deformation,a slight reversible β-α'' stress-induced martensitic(SIM)transformation,which proceeded in a consecutive mode under the retarding effect of micro-defects,took place during the near-linear elastic *** unloading,a small amount of residual macroscopic strain remained in the specimen due to the incomplete reverse α''→β transformation on *** high near-linear elastic deformability of the cold drawing(CD)Ti-Nb alloy has been revealed to be attributed to the coupling actions of intrinsic elasticity as well as the consecutive and reversible β-α'' SIM *** research may contribute to a new avenue for the design and development of novel dual-phase Ti-based alloys with desirable elastic deformability.

关键词： Titanium alloys Dual-phase Near-linear elastic deformation Martensitictransformation

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