文献类型：期刊文献

英文题名：Inverse size effect and surface-termination control of ferroelectricity in cubic HfO2 (111) films

作者：Wang, Xiaoyuan[1,2];Wu, Hao[2];Xu, Yujing[2];Song, Jiachang[2];Xuan, Fuzhen[1,2]

机构：[1]East China Univ Sci & Technol, Shanghai Key Lab Intelligent Sensing & Detect Tech, Shanghai 200237, Peoples R China;[2]East China Univ Sci & Technol, Sch Mech Power & Engn, Key Lab Pressure Syst & Safety, Minist Educ, Shanghai 200237, Peoples R China

年份：2026

卷号：736

外文期刊名：APPLIED SURFACE SCIENCE

收录：;EI(收录号：20261420423404);WOS:【SCI-EXPANDED(收录号:WOS:001739562900001)】；

基金：This work is supported by the Science Fund for Creative Research Groups of the National Natural Science Foundation of China (Grant No. 52321002) and the National Natural Science Foundation of China (Grant No. 51835003) .

语种：英文

外文关键词：Hf-based Ferroelectric Materials; Surface Termination Layers; First-Principles Calculations; Ferroelectricity; Nanoscale

摘要：With the continuous miniaturization and power reduction of integrated circuits, traditional perovskite ferroelectrics face limitations such as high processing temperatures, poor compatibility with semiconductor processes, and size effects. Hf-based ferroelectrics have recently attracted attention for their stable ferroelectricity at the nanoscale. This study systematically investigates the polarization of HfO2 thin films using first-principles calculations, focusing on the effects of different terminating atomic layers. We examined monolayer HfO2 films with four orientations: (001), (100), (110), and (111), with particular emphasis on the cubic (Fm3 & oline;m) phase. Our results reveal that polarization strongly depends on termination and thickness. Notably, the nonpolar cubic phase exhibits polarization in Hf-terminated (1 11) monolayers, with polarization maintained across multiple layers due to a pronounced inverse size effect. These findings highlight the crucial role of surface termination and layer number in stabilizing HfO2 ferroelectricity and provide theoretical guidance for designing high-performance nanoferroelectric devices.