First-principle investigation of the hydroxylation of zirconia and hafnia surfaces

被引：65
作者：
Iskandarova, IM
Knizhnik, AA
Rykova, EA
Bagatur'yants, AA
Potapkin, BV
Korkin, AA
机构：
[1] Kinet Technol Ltd, Moscow 123182, Russia
[2] Motorola Inc, Digital DNA Labs Semicond Prod Sector, Tempe, AZ 85284 USA
来源：
MICROELECTRONIC ENGINEERING | 2003年 / 69卷 / 2-4期
关键词：
first principle calculations; ALD modeling; water adsorption; zirconia; hafnia;
D O I：
10.1016/S0167-9317(03)00350-2
中图分类号：
TM [电工技术]; TN [电子技术、通信技术];
学科分类号：
0808 ; 0809 ;
摘要：
First-principle calculations demonstrate that the adsorption energies of water on the (001) and ( 101) surfaces of tetragonal zirconia (t-ZrO2) and on the (001) surface of monoclinic zirconia. and hafnia (m-ZrO2 and m-HfO2) strongly depend on the surface hydroxylation degree. It is found that the fully hydroxylated t-ZrO2(001) surface undergoes a 2x2 reconstruction. The influence of surface dipole-dipole interactions on the calculated adsorption energy is discussed. (C) 2003 Elsevier B.V. All fights reserved.
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收藏
页码：587 / 593
页数：7
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