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

高瑞灵 ¹刘超 ²施博文 ³李永昌 ¹罗兵 ¹陈睿 ¹欧阳文彬 ¹高恒 ¹胡顺波 ⁴王音 ⁵李东栋 ⁶任伟¹

扫码查看

作者信息

1. 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
2. Hefei National Research Center for Physical Sciences at the Microscale,University of Science and Technology of China,Hefei 230026,China;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
3. Shanghai World Foreign Language Academy,Shanghai 200233,China;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
4. 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;Key Laboratory of Silicate Cultural Relics Conservation(Ministry of Education),Shanghai University,Shanghai 200444,China
5. 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;Hongzhiwei Technology(Shanghai)Co.,Ltd.,Shanghai 201206,China
6. Zhangjiang Laboratory,Shanghai 201210,China
折叠

Abstract

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.

引用本文复制引用

基金项目

国家重点研发计划(2023YFB4402600)

国家自然科学基金(12074241)

国家自然科学基金(11929401)

国家自然科学基金(52130204)

国家自然科学基金(12311530675)

国家自然科学基金(52271007)

Key Research Project of Zhejiang Lab(2021PE0AC02)

上海市科委项目(22XD1400900)

上海市科委项目(20501130600)

上海市科委项目(21JC1402700)

上海市科委项目(21JC1402600)

open projects of Key Laboratory of Green Fabrication and Surface Technology of Advanced Metal Materials(Anhui University of ()

教育部项目(GFST2022KF08)

State Key Laboratory of Surface Physics(Fudan University)(KF2022-10)

State Key Laboratory of Infrared Physics,Shanghai Institute of Technical Physics,Chinese Academy of Sciences(SITP-NLIST-YB-2022-08)

国家留学基金委项目()

出版年

2024

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

段落导航