Interface effects induced by a ZrO2 seed layer on the phase stability and orientation of HfO2 ferroelectric thin films: A first-principles study
Interface effects induced by a ZrO2 seed layer on the phase stability and orientation of HfO2 ferroelectric thin films: A first-principles study
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ZrO2 种子层引起的界面效应对 HfO2 铁电薄膜的相稳定性和取向的影响：第一性原理研究
DOI：
10.1103/physrevapplied.16.044048
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发表时间：
2021-10
影响因子：
4.6
通讯作者：
Min Liao
中科院分区：
文献类型：
--
作者：
Can Huang;Yuke Zhang;Shuaizhi Zheng;Qiong Yang;Min Liao
铁电薄膜由于其在纳米尺度下的铁电性能和在数据存储方面的巨大潜力而引起了人们的广泛关注。基片与基膜之间的界面对铁电性能有重要影响。在薄膜和衬底之间添加种子层，如种子层，是实现良好界面效应的有效途径。然而，衬底或种子层对铁电薄膜铁电性能的界面调谐机制至今仍不清楚。通过第一性原理计算，系统地研究了晶种层上薄膜的相稳定性和晶体取向。结果表明，相对于最稳定的单斜相，晶种层，特别是[111]取向晶种层，使薄膜的正交铁电相和高对称性的四方铁电相基本稳定。此外，种子层上薄膜的偏振强度与实验结果也符合得很好。[100]取向的晶种层对薄膜正交铁电相的稳定性也有很大的影响。这些结果对于理解铁电薄膜的界面效应和铁电器件的研制具有重要意义。
-based films have attracted much attention due to their robust ferroelectric properties at the nanometer scale and their great potential for data storage. The interface between the substrate and the-based film has a significant effect on its ferroelectric behavior. A seed layer between the films and substrates, such as aseed layer, is proved to be an effective way to realize the beneficial interface effect. However, the interfacial tuning mechanism for the ferroelectric properties of-based thin films brought by the substrate or seed layer remains unclear so far. By performing first-principles calculations, the phase stability and crystalline orientation ofthin films onseed layers are systematically studied. Results indicate that theseed layer, especially the [111]-oriented one, substantially stabilizes the orthorhombic ferroelectric phase and the high-symmetry tetragonal phase of thethin film compared with the most stable monoclinic phase. Furthermore, the polarization magnitude of thefilm on theseed layer is in good agreement with experiment. The [100]-orientedseed layer also has a great effect on the stability of the orthorhombic ferroelectric phase of thethin film. These results are meaningful for the understanding of the interfacial effects of the ferroelectricity of-based thin films and the development of ferroelectric devices.
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影响因子：
4
作者：
S. Sayan;N. Nguyen;J. Ehrstein;T. Emge;E. Garfunkel;M. Croft;Xinyuan Zhao;D. Vanderbilt;I. Levin;E. Gusev;Hyoungsub Kim;P. J. McIntyre
通讯作者：
S. Sayan;N. Nguyen;J. Ehrstein;T. Emge;E. Garfunkel;M. Croft;Xinyuan Zhao;D. Vanderbilt;I. Levin;E. Gusev;Hyoungsub Kim;P. J. McIntyre
影响因子：
2.1
作者：
Yurchuk, Ekaterina;Mueller, Johannes;Mikolajick, Thomas
通讯作者：
Mikolajick, Thomas
影响因子：
3.2
作者：
Materlik, R.;Kuenneth, C.;Kersch, A.
通讯作者：
Kersch, A.
影响因子：
4
作者：
Polakowski, Patrick;Mueller, Johannes
通讯作者：
Mueller, Johannes
影响因子：
41.2
作者：
Yingfen Wei;P. Nukala;M. Salverda;S. Matzen;H. Zhao;J. Momand;A. Everhardt;G. Agnus;G. Blake-G.-Bla
通讯作者：
Yingfen Wei;P. Nukala;M. Salverda;S. Matzen;H. Zhao;J. Momand;A. Everhardt;G. Agnus;G. Blake-G.-Bla