College of Physics Science and Technology,Hebei University;College of Electronic Information Engineering,Key Laboratory of Brain-Like Neuromorphic Devices and Systems of Hebei Province,Hebei University;
[Objective] With the rapid development of society, integrated circuits have become the foundation of the information age, occupying an important position in communications, aerospace, automotive electronics, and other fields. As one of the core development aspects of integrated circuits, the pursuit of high performance and miniaturization of memory is continuously advancing. Ferroelectric random access memory, with its nonvolatile data storage characteristics and advantages, such as unlimited read/write cycles, high-speed read/write, and low power consumption, is highly favored by researchers. To pursue simplicity and miniaturization of electronic components in integrated circuits, the development of low-dimensional ferroelectric materials can meet the requirements of compactness and high-density storage based on miniature size. Two-dimensional materials with nanoscale dimensions have become potential options for achieving ferroelectric miniaturization. This research introduces a two-dimensional ferroelectric material based on transition-metal chalcogenides, i.e., ReTe_2, and systematically introduces the calculation-based design process of this material through the calculation of its structural phonon spectrum, molecular dynamics, slip path, potential barrier, charge density difference, ferroelectric polarization intensity, and electrostatic potential. [Methods] This work uses the Materials Studio modeling tool(Visualizer) to convert the ReTe_2 bulk material structure model downloaded from the crystal database website into a double-layer two-dimensional ferroelectric model. First-principles methods are used to calculate the energy of relative slip between the upper and lower layers of double-layer two-dimensional ReTe_2, thereby obtaining the two ferroelectric state structures A and A′ with the lowest energy and the intermediate state B for the transition between these two ferroelectric states. The phonon spectrum software Phonopy based on VASP(Vienna Ab-initio Simulation Package) and the first-principles dynamics method(AIMD, Ab-initio Molecular Dynamics) of VASP are used to calculate the structural and thermodynamic stability of ReTe_2. The ferroelectric polarization intensity of ReTe_2 is obtained using the Berry phase method. By setting the calculation parameters of VASP, the plane-averaged electrostatic potential and charge density difference of ReTe_2 can be obtained to analyze its electronic distribution characteristics and the origin of ferroelectricity. [Results] The following results were obtained through thefirst-principles calculations:(1) The structure of double-layer two-dimensional ReTe_2 is determined based on corresponding movement and inversion of the ReTe_2 bulk material, thereby meeting the symmetry requirements of two-dimensional slip ferroelectric materials: the symmetry requirement for two-dimensional sliding ferroelectric materials is that a single layer must either have inversion symmetry but lack a horizontal mirror plane(A/B stacking), or have a horizontal mirror plane but lack inversion symmetry(A/A stacking), with opposite sliding ferroelectric states connected by a horizontal mirror plane. The results of phonon spectrum analysis and molecular dynamics calculations showed that this two-dimensional structure, which relies on van der Waals forces between the two layers, has structural and thermodynamic stability.(2) The ferroelectric polarization intensity of ReTe_2 calculated using the Berry phase method in VASP is 0.915 pC/m, and the energy barrier during the slip process is 8.08 meV. These results indicate that ReTe_2 has a large ferroelectric slip and a small slip barrier, making it an ideal two-dimensional ferroelectric slip material.(3) The calculation and analysis of the plane-averaged electrostatic potential and differential charge density of ReTe_2 showed that the source of ferroelectricity in ReTe_2 can be attributed to the relative displacement of the double layers, causing a difference in net charge transfer between the top and bottom layers, thereby generating two-dimensional vertical polarization. The polarization direction reverses with different movement directions, exhibiting typical ferroelectric characteristics. [Conclusion] The analysis of the structural characteristics, plane-averaged electrostatic potential, and differential charge density showed that the double-layer two-dimensional ReTe_2 is a typical two-dimensional ferroelectric slip material. This experimental method can be used to confirm determine whether new materials can be used as two-dimensional ferroelectric slip materials. In addition, by mastering the experimental analysis process, students' scientific interest and overall scientific literacy in exploring microscopic mechanisms and processes can be cultivated.
| 412 | 0 | 0 |
| Downloads | Citas | Reads |
[1]WANG C,YOU L,COBDEN D,et al.Towards two-dimensional van der waals ferroelectrics[J].Nature Materials,2023,22(5):542-552.
[2]王兆杰,曹守福,刘思远,等.基于第一性原理计算的单原子催化剂电催化还原CO2研究实验设计[J].实验技术与管理,2024,41(3):93-100.WANG Z J,CAO S F,LIU S Y,et al.Experimental design of the electrocatalytic CO2 reduction of single-atom electrocatalysts based on the first-principle calculation[J].Experimental Technology and Management,2024,41(3):93-100.(in Chinese)
[3]WU M.Two-dimensional van der waals ferroelectrics:Scientific and technological opportunities[J].Acs Nano,2021,15(6):9229-9237.
[4]FAN X,XU B,XU Y,et al.Application of Materials Studio modeling in crystal structure[J].Advanced Materials Research,2013,706:7-10.
[5]WANG V,XU N,LIU J C,et al.VASPKIT:A user-friendly interface facilitating high-throughput computing and analysis using VASP code[J].Computer Physics Communications,2021,267:108033.
[6]MOMMA K,IZUMI F.VESTA3 for three-dimensional visualization of crystal,volumetric and morphology data[J].Journal of Applied Crystallography,2011,44(6):1272-1276.
[7]HU H.Navigating the integrated circuit industry:Definitions,evolution,innovations,and challenges[J].Engineering and Technology,2024,81:226-231.
[8]TAKASU H.The ferroelectric memory and its applications[J].Journal of Electroceramics,2000,4(2):327-338.
[9]SMOLENSKII G A.The physics of ferroelectric phenomena[M].Leningrad Izdatel Nauka,1985.
[10]GARNWEITNER G,HENTSCHEL J,ANTONIETTI M,et al.Nonaqueous synthesis of amorphous powder precursors for nanocrystalline Pb Ti O3,Pb(Zr,Ti)O3,and Pb Zr O3[J].Chemistry of Materials,2005,17(18):4594-4599.
[11]ALEXE M,HARNAGEA C,HESSE D,et al.Patterning and switching of nano-size ferroelectric memory cells[J].Scripta Materialia,2001,44(8-9):1175-1179.
[12]LIU F,YOU L,SEYLER K L,et al.Room-temperature ferroelectricity in Cu In P2S6 ultrathin flakes[J].Nature Communications,2016,7(1):1-6.
[13]MENG P,WU Y,BIAN R,et al.Sliding induced multiple polarization states in two-dimensional ferroelectrics[J].Nature Communications,2022,13(1):7696.
[14]WESTON A,ZOU Y,SUMMERFIELD A,et al.Atomic reconstruction in twisted bilayers of transition metal dichalcogenides[J].Nature Nanotechnology,2020,15(7):592-597.
[15]SHARMA P,XIANG F X,SHAO D F,et al.A room-temperature ferroelectric semimetal[J].Science Advances,2019,5(7):5080.
[16]YASUDA K,WANG X,WATANABE K,et al.Stacking-engineered ferroelectricity in bilayer boron nitride[J].Science Advances,2021,372(6549):1458-1462.
[17]ZHENG Z,MA Q,BI Z,et al.Unconventional ferroelectricity in moiréheterostructures[J].Nature Communications,2020,588(7836):71-76.
[18]WAN Y,HU T,MAO X,et al.Room-Temperature ferroelectricity in1T’-Re S2 multilayers[J].Physical Review Letters,2022,128(6):067601.
[19]LI F,FU J,XUE M,et al.Room-temperature vertical ferroelectricity in rhenium diselenide induced by interlayer sliding[J].Frontiers of Physics,2023,18(5):53305.
[20]KRESSE G,JOUBERT D.From ultrasoft pseudopotentials to the projector augmented-wave method[J].Physical Review B,1999,59(3):1758.
[21]PERDEW J P,BURKE K.Generalized gradient approximation made simple[J].Physical Review Letters,1996,77(18):3865.
[22]ZHANG J,SUN E,FENG X,et al.Phase transition and superconductivity in Re S2,Re Se2 and Re Te2[J].Physical Chemistry Chemical Physics,2018,20(46):29472-29479.
[23]TOGO A,FUMIYASU O,TANAKA I,et al.First-principles calculations of the ferroelastic transition between rutile-type and Ca Cl2-type Si O2 at high pressures[J].Physical Review B-Condensed Matter and Materials Physics,2008,78(13):134106.
[24]REASCOS L,CARNEIRO F,PEREIRA A.Berry:A code for the differentiation of Bloch wavefunctions from DFT calculations[J].Computer Physics Communications,2024,295:108972.
[25]ADENIJI O,HENRY C,THOMAS S,et al.Double-target BECatomtronic rotation sensor[Z].Arxiv Preprint Arxiv,2024,2411:06585.
[26]ZHANG Y,SUN J,PERDEW J P,et al.Comparative firstprinciples studies of prototypical ferroelectric materials by LDA,GGA,and SCAN meta-GGA[J].Physical Review B,2017,96(3):035143.
[27]SI C,LIN Z,ZHOU J,et al.Controllable schottky barrier in Ga Se/graphene heterostructure:The role of interface dipole[J].2D Materials,2016,4(1):015027.
[28]BENGTSSON L.Dipole correction for surface supercell calculations[J].Physical Review B,1999,59(19):12301.
[29]LIN Z,SI C,DUAN S,et al.Rashba splitting in bilayer transition metal dichalcogenides controlled by electronic ferroelectricity[J].Physical Review B,2019,100(15):155408.
[30]COHEN R E,KRAKAUER H.Electronic structure studies of the differences in ferroelectric behavior of Ba Ti O3 and Pb Ti O3[J].Ferroelectrics,1992,136(1):65-83.
[31]SPALDIN N A.A beginner’s guide to the modern theory of polarization[J].Journal of Solid State Chemistry,2012,195:2-10.
[32]KOBAYASHI K,HORIUCHI S,KUMAI R,et al.Electronic ferroelectricity in a molecular crystal with large polarization directing antiparallel to ionic displacement[J].Physical Review Letters,2012,108(23):237601.
Basic Information:
DOI：10.16791/j.cnki.sjg.2025.04.003
China Classification Code:TB34-4;G642.423
Citation Information:
[1]郭建新,崔皓桢,杨保柱等.基于第一性原理计算的双层二维材料ReTe_2滑移铁电性质研究实验设计[J].实验技术与管理,2025,42(04):20-25.DOI:10.16791/j.cnki.sjg.2025.04.003.
Fund Information:
国家自然科学基金区域联合项目(U23A20365); 河北省自然科学基金项目(F2022201002); 河北省教育厅教改项目(2023cxcy001)