First-principles study of ferroelectricity in two-dimensional quin-layer M2CT2 MXenes

Zeng，Yu Jie1,2; Zhao，Jin Zhu1,2,3,4

2024-08-16

10.1088/1361-6463/ad449e

Journal of Physics D: Applied Physics   影响因子和分区

0022-3727

1361-6463

In this work, the ferroelectricity of a group of quin-layer MCT monolayer MXenes compounds is investigated from first principles. The polar H phase of ScCS, ScCSe, YCS, and YCSe are predicted by our results which show the co-existence of out-of-plane (OOP) and in-plane (IP) electric polarizations. We clarified that the spontaneous OOP polarization in the H phase originated from the high-order coupling with IP polarization. The competition between the FE and anti-ferroelectric state of studied H phase monolayer MCT MXenes is investigated as well. Compared with previously reported Mixed-phase for MCT MXenes, the H phase presents strong coupling between OOP polarizations and external electric field making them more feasible for manipulating in practical applications.

ferroelectricity first-principles lattice dynamics MXenes two-dimensional ferroelectricity

SCI ; EI

英语

其他

20242116122662

Crystal lattices ; Electric fields ; Monolayers ; Polarization ; Selenium compounds

Electricity: Basic Concepts and Phenomena:701.1 ; Crystal Lattice:933.1.1

PHYSICS

2-s2.0-85193548897

Scopus

1.Guangdong Basic Research Center of Excellence for Structure and Fundamental Interactions of Matter,Guangdong Provincial Key Laboratory of Quantum Engineering and Quantum Materials,School of Physics,South China Normal University,Guangzhou,510006,China
2.Guangdong-Hong Kong Joint Laboratory of Quantum Matter,Frontier Research Institute for Physics,South China Normal University,Guangzhou,510006,China
3.Center for Computational Science and Engineering,Southern University of Science and Technology,Shenzhen,518055,China
4.National Laboratory of Solid State Microstructures,Nanjing University,Nanjing,210093,China

Zeng，Yu Jie,Zhao，Jin Zhu. First-principles study of ferroelectricity in two-dimensional quin-layer M2CT2 MXenes[J]. Journal of Physics D: Applied Physics,2024,57(32).

Zeng，Yu Jie,&Zhao，Jin Zhu.(2024).First-principles study of ferroelectricity in two-dimensional quin-layer M2CT2 MXenes.Journal of Physics D: Applied Physics,57(32).

Zeng，Yu Jie,et al."First-principles study of ferroelectricity in two-dimensional quin-layer M2CT2 MXenes".Journal of Physics D: Applied Physics 57.32(2024).