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Intrinsically scale-free ferroelectricity in two-dimensional M_(2)X_(2)Y_(6)

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Nano Research 2022年第4期15卷 3704-3710页

作者： Xin Jin Lei Tao Yu-Yang Zhang jinbo pan Shixuan Du Institute of Physics&University of Chinese Academy of Sciences Chinese Academy of SciencesBeijing 100190China Songshan Lake Materials Laboratory Dongguan 523808China CAS Key Laboratory of Vacuum Physics Beijing 100049China

Discovery of novel two-dimensional(2D)ferroelectric materials and understanding the mechanism are of vital importance for the design of nanoscale ferroelectric ***,we report the distinct geometric evolution mechanism of the newly reported M_(2)Ge_(2)Y_(6)monolayers and find out a large group of 2D ferroelectric candidates based on this *** origination of the ferroelectricity of M_(2)Ge_(2)Y_(6)is the vertical displacement of Ge-dimer in the same direction driven by a soft phonon mode of the centrosymmetric ***,we find another centrosymmetric configuration which is dynamically stable but higher in energy comparing with the ferroelectric *** metastable centrosymmetric phase of M_(2)Ge_(2)Y_(6)monolayers allows a new two-step ferroelectric switching path and may induce novel domain ***,the ferroelectric M_(2)Ge_(2)Y_(6)monolayers exhibit independently switchable dipoles and maintain their ferroelectricity after contacting with graphene electrodes,indicating their high application potentials in high-density ***,16 ferroelectric(FE)M_(2)Ge_(2)Y_(6)and 65 potential FE M2Sn2Y6 monolayers are identified through high-throughput *** findings provide a new strategy for future discovery of novel 2D ferroelectric materials and also platforms for experimental design of related functional devices.

关键词： two-dimensional(2D)materials mechanism of ferroelectricity scale-free ferroelectricity

Designing two-dimensional ferroelectric materials from phosphorus-analogue structures

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Nano Research 2023年第4期16卷 5834-5842页

作者： Ziyuan Liu Lei Tao Yan-Fang Zhang jinbo pan Shixuan Du Beijing National Laboratory for Condensed Matter Physics Institute of PhysicsChinese Academy of SciencesBeijing 100190China University of Chinese Academy of Sciences Chinese Academy of SciencesBeijing 100190China Songshan Lake Materials Laboratory Dongguan 523808China CAS Center for Excellence in Topological Quantum Computation Beijing 100190China

Two-dimensional(2D)ferroelectric(FE)materials with relatively low switching barrier and large polarization are promising candidates for next-generation miniaturized nonvolatile memory ***,we screen out 39 new 2D ferroelectric materials,MX(M:Group III-V elements;X:Group V-VII elements),in three phosphorus-analogue phases including black phosphorene-likeα-phase,blue phosphorus-likeβ-phase,and GeSe-likeγ-phase using high-throughput *** materials(α-SbP,γ-AsP,etc.)exhibit FE switching barriers lower than 0.3 eV/f.u.,ferroelectric polarization larger than 2×10^(−10)C/m,and high thermodynamic stability with energy above hull smaller than 0.2 eV/*** find that the larger the electronegativity difference between M and X,the larger the ferroelectric ***,larger electronegativity differences result in lower in-plane piezoelectric stress tensor(e11)for MX consisting of Group IV and VI elements and larger e11 for those consisting of Group V *** calculations predict a giant tunneling electroresistance in ferroelectric tunnel junctionα-Sb(Sn)P/α-SbP/α-Sb(Te)P(1.26×104%)and large piezoelectric strain coefficient inα-SnTe(396 pm/V),providing great opportunities to the design of non-volatile resistive memories,and high-performance piezoelectric devices.

关键词： two-dimensional(2D)materials ferroelectricity piezoelectricity ferroelectric tunnel junction

A DFT Investigation on the Electronic Structures and Au Adatom Assisted Hydrogenation of Graphene Nanoflake Array

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Chemical Research in Chinese Universities 2021年第5期37卷 1110-1115页

作者： SONG Yang TAO Lei ZHANG Yanfang pan jinbo DU Shixuan Institute of Physics and School of Physical Sciences University of Chinese Academy of SciencesChinese Academy of SciencesBeijing100190P.R.China Beijing National Laboratory for Condensed Matter Physics Institute of Physics of Chinese Academy of SciencesBeijing100190P.R.China CAS Center for Excellence in Topological Quantum Computation Beijing100190P.R.China Songshan Lake Materials Laboratory Dongguan523808P.R.China

Graphene nanoribbons with zigzag edges(ZGNRs)have attracted much attention for their spin-polarized edge states predicted more than 15 years *** the ZGNRs are fabricated on metal substrates using molecular precursors,due to their strong coupling with metal substrates,experimental detection of the spin-polarized edge states is still ***,we design a partially hydrogenated graphene(PHGr).

关键词： polarized Hydrogenation states

Ultra-low Young’s modulus and high super-exchange interactions in monolayer CrN: A promising candidate for flexible spintronic applications

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Chinese Physics B 2021年第4期30卷 459-464页

作者： Yang Song Yan-Fang Zhang jinbo pan Shixuan Du Institute of Physics and School of Physical Sciences University of Chinese Academy of SciencesChinese Academy of SciencesBeijing 100190China

Monolayer CrN has been predicted to be half-metallic ferromagnet with high Curie *** to bulk CrN’s biocompatibility,the monolayer is a promising candidate for bio-related ***,using first-principles calculations based on density functional theory,we find that the formation energy of the bulk CrN stacking from layers with square lattice is only 68 meV/atom above the convex hull,suggesting a great potential to fabricate the monolayer CrN in a square lattice by using molecular beam epitaxy *** monolayer CrN is then proved to be a soft material with an ultra-low Young’s modulus and can sustain very large ***,the analysis of the projected density of states demonstrates that the ferromagnetic half-metallicity originates from the splitting of Cr-d orbitals in the CrN square crystal field,the bonding interaction between Cr-N,and that between Cr-Cr *** is worth noting that the super-exchange interaction is much larger than the direct-exchange interaction and contributes to the ultra-high Curie temperature,which is obtained from Monte Carlo simulations based on Heisenberg *** findings suggest that the monolayer CrN can be an indispensable candidate for nanoscale flexible spintronic applications with good biocompatibility and is considerable appealing to be realized in experiment.

关键词： monolayer Cr N half-metallic ferromagnet flexible material spintronics

Two-dimensional MX Dirac materials and quantum spin Hall insulators with tunable electronic and topological properties

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Nano Research 2021年第3期14卷 584-589页

作者： Yan-Fang Zhang jinbo pan Huta Banjade Jie Yu Hsin Lin Arun Bansil Shixuan Du Qimin Yan Institute of Physics&University of Chinese Academy of Sciences Chinese Academy of SciencesBeijing100190China Department of Physics Temple UniversityPhiladelphiaPA19122USA Institute of Physics “Academia Sinica”Taipei11529Taiwan Physics Department Northeastern UniversityBostonMA02115USA

We propose a novel class of two-dimensional(2D)Dirac materials in the MX family(M=Be,Mg,Zn and Cd,X=Cl,Br and I),which exhibit graphene-like band structures with linearly-dispersing Dirac-cone states over large energy scales(0.8–1.8 eV)and ultra-high Fermi velocities comparable to ***-orbit coupling opens sizable topological band gaps so that these compounds can be effectively classified as quantum spin Hall *** electronic and topological properties are found to be highly tunable and amenable to modulation via anion-layer substitution and vertical electric *** structures of several members of the family are shown to host a Van-Hove singularity(VHS)close to the energy of the Dirac *** enhanced density-of-states associated with these VHSs could provide a mechanism for inducing topological *** presence of sizable band gaps,ultra-high carrier mobilities,and small effective masses makes the MX family promising for electronics and spintronics applications.

关键词： two-dimensional Dirac materials density functional theory topological properties

Databases of 2D material-substrate interfaces and 2D charged building blocks

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Chinese Physics B 2024年第2期33卷 34-38页

作者：邓俊潘金波杜世萱 Beijing National Laboratory for Condensed Matter Physics Institute of PhysicsChinese Academy of SciencesBeijing 100190China School of Physics University of Chinese Academy of SciencesBeijing 100049China Songshan Lake Materials Laboratory Dongguan 523808China

Discovery of materials using“bottom-up”or“top-down”approach is of great interest in materials *** materials consisting of two-dimensional(2D)building blocks provide a good platform to explore new materials in this *** van der Waals(vdW)layered materials,these building blocks are charge neutral and can be isolated from their bulk phase(top-down),but usually grow on *** ionic layered materials,they are charged and usually cannot exist independently but can serve as motifs to construct new materials(bottom-up).In this paper,we introduce our recently constructed databases for 2D material-substrate interface(2DMSI),and 2D charged building *** 2DMSI database,we systematically build a workflow to predict appropriate substrates and their geometries at substrates,and construct the 2DMSI *** the 2D charged building block database,1208 entries from bulk material database are *** of crystal structure,valence state,source,dimension and so on is provided for each entry with a json *** also show its application in designing and searching for new functional layered *** 2DMSI database,building block database,and designed layered materials are available in Science Data Bank at https://***/10.57760/sciencedb.j00113.00188.

关键词： 2D material-substrate interfaces charged building block database functional-oriented materials design layered materials density functional theory

Quantum anomalous Hall effect in two-dimensional magnetic insulator heterojunctions

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npj Computational Materials 2020年第1期6卷 405-412页

作者： jinbo pan Jiabin Yu Yan-Fang Zhang Shixuan Du Anderson Janotti Chao-Xing Liu Qimin Yan Department of Physics Temple UniversityPhiladelphiaPA 19122USA Department of Physics The Pennsylvania State UniversityUniversity ParkPA 16802USA Condensed Matter Theory Center Department of PhysicsUniversity of MarylandCollege ParkMaryland 20742USA Institute of Physics Chinese Academy of ScienceBeijing 100190China Department of Materials Science and Engineering University of DelawareDE 19716 WilmingtonUSA

Recent years have witnessed tremendous success in the discovery of topological states of ***,sophisticated theoretical methods in time-reversal-invariant topological phases have been developed,leading to the comprehensive search of crystal database and the prediction of thousands of topological *** contrast,the discovery of magnetic topological phases that break time reversal is still limited to several exemplary materials because the coexistence of magnetism and topological electronic band structure is rare in a single *** overcome this challenge,we propose an alternative approach to realize the quantum anomalous Hall(QAH)effect,a typical example of magnetic topological phase,via engineering two-dimensional(2D)magnetic van der Waals heterojunctions.

关键词： magnetic anomalous effect

Nonvolatile electrical control of spin polarization in the 2D bipolar magnetic semiconductor VSeF

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npj Computational Materials 2023年第1期9卷 1838-1847页

作者： Yuhui Li Jun Deng Yan-Fang Zhang Xin Jin Wen-Han Dong Jia-Tao Sun jinbo pan Shixuan Du Beijing National Laboratory for Condensed Matter Physics Institute of PhysicsChinese Academy of Sciences100190 BeijingChina University of Chinese Academy of Sciences Chinese Academy of Sciences100190 BeijingChina School of Integrated Circuits and Electronics MIIT Key Laboratory for Low-Dimensional Quantum Structure and DevicesBeijing Institute of Technology100081 BeijingChina Songshan Lake Materials Laboratory 523808 DongguanChina CAS Center for Excellence in Topological Quantum Computation 100190 BeijingChina

Nonvolatile electrical control of spin polarization in two-dimensional(2D)magnetic semiconductors is greatly appealing toward future low-dissipation spintronic ***,we report a 2D material VSeF,which is an intrinsic bipolar magnetic semiconductor(BMS)featured with opposite spin-polarized valence and conduction band *** then propose a general nonvolatile strategy to manipulate both spin-polarized orientations in BMS materials by introducing a ferroelectric gate with proper band *** spin-up/spin-down polarization of VSeF is successfully controlled by the electric dipole of ferroelectric bilayer Al_(2)Se_(3),verifying the feasibility of the design *** interfacial doping effect from ferroelectric gate also plays a role in enhancing the Curie temperature of the VSeF *** types of spin field effect transistors,namely multiferroic memory and spin filter,are further achieved in VSeF/Al_(2)Se_(3) and VSeF/Al_(2)Se_(3)/Al_(2)Se_(3) multiferroic heterostructures,*** work will stimulate the application of 2D BMS materials in future spintronic nanodevices.

关键词： ferroelectric volatile magnetic

Auxetic two-dimensional transition metal selenides and halides

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npj Computational Materials 2020年第1期6卷 387-392页

作者： jinbo pan Yan-Fang Zhang Jingda Zhang Huta Banjade Jie Yu Liping Yu Shixuan Du Adrienn Ruzsinszky Zhenpeng Hu Qimin Yan Department of Physics Temple UniversityPhiladelphiaPA 19122USA Institute of Physics Chinese Academy of SciencesBeijing 100190China School of Physics Nankai UniversityTianjin 300071China Department of Physics and Astronomy University of MaineOronoME 04469USA

Auxetic two-dimensional(2D)materials provide a promising platform for biomedicine,sensors,and many other applications at the *** this work,utilizing a hypothesis-based data-driven approache,we identify multiple materials with remarkable in-plane auxetic behavior in a family of buckled monolayer 2D *** materials are transition metal selenides and transition metal halides with the stoichiometry MX(M=V,Cr,Mn,Fe,Co,Cu,Zn,Ag,and X=Se,Cl,Br,I).First-principles calculations reveal that the desirable auxetic behavior of these 2D compounds originates from the interplay between the buckled 2D structure and the weak metal-metal interaction determined by their electronic *** observe that the Poisson’s ratio is sensitive to magnetic order and the amount of uniaxial stress applied.A transition from positive Poisson’s ratio(PPR)to negative Poisson’s ratio(NPR)for a subgroup of MX compounds under large uniaxial stress is *** work provides a guideline for the future design of 2D auxetic materials at the nanoscale.

关键词： materials transition dimensional