Ferroelectric phase transition in a 1T monolayer of MoTe2: A first-principles study

Wan, Li-Bin1,2; Xu, Bin3; Chen, Peng4,5; Zhao, Jin-Zhu1,2,6

2023-10-30

10.1103/PhysRevB.108.165430

PHYSICAL REVIEW B   影响因子和分区

2469-9950

2469-9969

A ferroelectric distorted (d) 1T (d1T)-phase characterized by out-of-plane (OOP) polarization was previously predicted in monolayer transition-metal dichalcogenides, such as MoS2. A phenomenological model was proposed to explain the centrosymmetric 1T (c1T)-to-d1T transition; however, this model fails to account for polarization reversal. In this work, we reassess the underlying physical origin of spontaneous OOP polarization in the 1T-phase of monolayer MoTe2. Through first-principles calculations and the incorporation of a phenomenological model approach utilizing an alternative set of basis states, we confirm that OOP polarization emerges due to its interaction with twofold degenerate, nonpolar primary order parameters. Additionally, we investigate the unique coupling between the polar mode and the primary mode. Notably, employing our newly defined basis sets, we clarify the hybrid improper ferroelectric mechanism, the coupling behavior of lattice modes, phase transitions, and polarization switching within a proposed subspace. Furthermore, our findings highlight that the ferroelectric phase transition can occur even in the absence of unstable phonon modes within the highly symmetric c1T-phase, attributed to the higher order coupling between lattice modes.

SCI ; EI

英语

通讯

National Nat-ural Science Foundation of China[12274145] ; Guangdong Basic and Applied Basic Research Foundation, China[2023A1515010672] ; Guangdong Provin-cial University Science and Technology Program[2023KTSCX029] ; National Natural Science Foundation of China[12074277]

Materials Science ; Physics

Materials Science, Multidisciplinary ; Physics, Applied ; Physics, Condensed Matter

WOS:001097066900002

AMER PHYSICAL SOC

20234815107504

Ferroelectricity ; Layered semiconductors ; Molybdenum compounds ; Polarization ; Transition metals

Metallurgy and Metallography:531 ; Electricity: Basic Concepts and Phenomena:701.1 ; Semiconducting Materials:712.1

PHYSICS

Web of Science

1.South China Normal Univ, Guangdong Basic Res Ctr Excellence Struct & Fundam, Sch Phys, Guangdong Prov Key Lab Quantum Engn & Quantum Mat, Guangzhou 510006, Peoples R China
2.South China Normal Univ, Frontier Res Inst Phys, Guangdong Hong Kong Joint Lab Quantum Matter, Guangzhou 510006, Peoples R China
3.Soochow Univ, Inst Theoret & Appl Phys, Sch Phys Sci & Technol, Jiangsu Key Lab Thin Films, Suzhou 215006, Peoples R China
4.Univ Arkansas, Phys Dept, Fayetteville, AR 72701 USA
5.Univ Arkansas, Inst Nanosci & Engn, Fayetteville, AR 72701 USA
6.Southern Univ Sci & Technol, Ctr Computat Sci & Engn, Shenzhen 518055, Peoples R China

Wan, Li-Bin,Xu, Bin,Chen, Peng,et al. Ferroelectric phase transition in a 1T monolayer of MoTe2: A first-principles study[J]. PHYSICAL REVIEW B,2023,108(16).

Wan, Li-Bin,Xu, Bin,Chen, Peng,&Zhao, Jin-Zhu.(2023).Ferroelectric phase transition in a 1T monolayer of MoTe2: A first-principles study.PHYSICAL REVIEW B,108(16).

Wan, Li-Bin,et al."Ferroelectric phase transition in a 1T monolayer of MoTe2: A first-principles study".PHYSICAL REVIEW B 108.16(2023).