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Evolutionary search for new high-k dielectric materials: methodology and applications to hafnia-based oxides

文献类型：期刊论文

作者Zeng, Qingfeng1,2; Oganov, Artem R.1,2,3,4,5; Lyakhov, Andriy O.3,4; Xie, Congwei1,2; Zhang, Xiaodong1,2,7; Zhang, Jin1,2; Zhu, Qiang3,4; Wei, Bingqing2,6,8; Grigorenko, Ilya9; Zhang, Litong1,2
刊名ACTA CRYSTALLOGRAPHICA SECTION C-CRYSTAL STRUCTURE COMMUNICATIONS
出版日期2014-02-01
卷号70页码:76-84
关键词Computational Materials Discovery Hafnia-based Oxides Dielectric Materials
ISSN号0108-2701
DOI10.1107/S2053229613027861
文献子类Article
英文摘要High-k dielectric materials are important as gate oxides in microelectronics and as potential dielectrics for capacitors. In order to enable computational discovery of novel high-k dielectric materials, we propose a fitness model (energy storage density) that includes the dielectric constant, bandgap, and intrinsic breakdown field. This model, used as a fitness function in conjunction with first-principles calculations and the global optimization evolutionary algorithm USPEX, efficiently leads to practically important results. We found a number of high-fitness structures of SiO2 and HfO2, some of which correspond to known phases and some of which are new. The results allow us to propose characteristics (genes) common to high-fitness structures - these are the coordination polyhedra and their degree of distortion. Our variable-composition searches in the HfO2-SiO2 system uncovered several high-fitness states. This hybrid algorithm opens up a new avenue for discovering novel high-k dielectrics with both fixed and variable compositions, and will speed up the process of materials discovery.
WOS关键词CRYSTAL-STRUCTURE PREDICTION ; GATE DIELECTRICS ; SILICON DIOXIDE ; THIN-FILM ; BASIS-SET ; 1ST-PRINCIPLES ; SEMICONDUCTORS ; TRANSISTORS ; TECHNOLOGY ; PRINCIPLES
语种英语
WOS记录号WOS:000332218000001
出版者WILEY-BLACKWELL
源URL[http://119.78.100.186/handle/113462/49389]  
专题中国科学院近代物理研究所
通讯作者Zeng, Qingfeng
作者单位1.Northwestern Polytech Univ, Sci & Technol Thermostruct Composite Mat Lab, Xian 710072, Shaanxi, Peoples R China
2.Northwestern Polytech Univ, Sch Mat Sci & Engn, Xian 710072, Shaanxi, Peoples R China
3.SUNY Stony Brook, Dept Geosci, Ctr Mat Design, Stony Brook, NY 11794 USA
4.SUNY Stony Brook, Inst Adv Computat Sci, Stony Brook, NY 11794 USA
5.Moscow Inst Phys & Technol, Dept Problems Phys & Energet, Dolgoprudnyi 141700, Moscow Region, Russia
6.Northwestern Polytech Univ, State Key Lab Solidificat Proc, Xian 710072, Shaanxi, Peoples R China
7.NW Univ Xian, Inst Modern Phys, Xian 710069, Shaanxi, Peoples R China
8.Univ Delaware, Dept Mech Engn, Newark, DE 19716 USA
9.CUNY, Dept Phys, New York City Coll Technol, Brooklyn, NY 11201 USA
推荐引用方式
GB/T 7714		 Zeng, Qingfeng,Oganov, Artem R.,Lyakhov, Andriy O.,et al. Evolutionary search for new high-k dielectric materials: methodology and applications to hafnia-based oxides[J]. ACTA CRYSTALLOGRAPHICA SECTION C-CRYSTAL STRUCTURE COMMUNICATIONS,2014,70:76-84.
APA Zeng, Qingfeng.,Oganov, Artem R..,Lyakhov, Andriy O..,Xie, Congwei.,Zhang, Xiaodong.,...&Cheng, Laifei.(2014).Evolutionary search for new high-k dielectric materials: methodology and applications to hafnia-based oxides.ACTA CRYSTALLOGRAPHICA SECTION C-CRYSTAL STRUCTURE COMMUNICATIONS,70,76-84.
MLA Zeng, Qingfeng,et al."Evolutionary search for new high-k dielectric materials: methodology and applications to hafnia-based oxides".ACTA CRYSTALLOGRAPHICA SECTION C-CRYSTAL STRUCTURE COMMUNICATIONS 70(2014):76-84.

入库方式： OAI收割

来源：近代物理研究所

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