首页|Structural and Ferroelectric Transition in Few-Layer HfO2 Films by First Principles Calculations

Structural and Ferroelectric Transition in Few-Layer HfO2 Films by First Principles Calculations

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The discovery of ferroelectricity in HfO2-based materials with high dielectric constant has inspired tremendous research interest for next-generation electronic devices.Importantly,films structure and strain are key factors in exploration of ferroelectricity in fluorite-type oxide HfO2 films.Here we investigate the structures and strain-induced ferroelectric transition in different phases of few-layer HfO2 films(layer number N=1-5).It is found that HfO2 films for all phases are more stable with increasing films thickness.Among them,the Pmn21(110)-oriented film is most stable,and the films of N=4,5 occur with a P21 ferroelectric transition under tensile strain,resulting in polarization about 11.8μC/cm2 along in-plane a-axis.The ferroelectric transition is caused by the strain,which induces the displacement of Hf and O atoms on the surface to non-centrosymmetric positions away from the original paraelectric positions,accompanied by the change of surface Hf-O bond lengths.More importantly,three new stable HfO2 2D structures are discovered,together with analyses of computed electronic structures,mechanical,and dielectric properties.This work provides guidance for theoretical and experimental study of the new structures and strain-tuned ferroelectricity in freestanding HfO2 films.

高瑞灵、刘超、施博文、李永昌、罗兵、陈睿、欧阳文彬、高恒、胡顺波、王音、李东栋、任伟

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Materials Genome Institute,State Key Laboratory of Advanced Special Steel,Shanghai Key Laboratory of High Temperature Superconductors,International Center of Quantum and Molecular Structures,Physics Department,Institute for the Conservation of Cultural Heritage,Shanghai University,Shanghai 200444,China

Hefei National Research Center for Physical Sciences at the Microscale,University of Science and Technology of China,Hefei 230026,China

Shanghai World Foreign Language Academy,Shanghai 200233,China

Key Laboratory of Silicate Cultural Relics Conservation(Ministry of Education),Shanghai University,Shanghai 200444,China

Hongzhiwei Technology(Shanghai)Co.,Ltd.,Shanghai 201206,China

Zhangjiang Laboratory,Shanghai 201210,China

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国家重点研发计划国家自然科学基金国家自然科学基金国家自然科学基金国家自然科学基金国家自然科学基金Key Research Project of Zhejiang Lab上海市科委项目上海市科委项目上海市科委项目上海市科委项目open projects of Key Laboratory of Green Fabrication and Surface Technology of Advanced Metal Materials(Anhui University of 教育部项目State Key Laboratory of Surface Physics(Fudan University)State Key Laboratory of Infrared Physics,Shanghai Institute of Technical Physics,Chinese Academy of Sciences国家留学基金委项目

2023YFB440260012074241119294015213020412311530675522710072021PE0AC0222XD14009002050113060021JC140270021JC1402600GFST2022KF08KF2022-10SITP-NLIST-YB-2022-08

2024

10.1088/0256-307X/41/8/087701

中国物理快报(英文版)
中国科学院物理研究所,中国物理学会

中国物理快报(英文版)

CSTPCDEI
影响因子：0.515
ISSN：0256-307X
年,卷(期)：2024.41(8)