Structure, thermodynamics, and crystallization of amorphous hafnia

被引：13

作者：

Luo, Xuhui ^{[1
]}

Demkov, Alexander A. ^{[1
]}

机构：

[1] Univ Texas Austin, Dept Phys, Austin, TX 78712 USA

来源：

JOURNAL OF APPLIED PHYSICS | 2015年 / 118卷 / 12期

基金：

美国国家科学基金会;

关键词：

ATOMIC LAYER DEPOSITION; HFO2; THIN-FILMS; MOLECULAR-DYNAMICS; GATE DIELECTRICS; SILICON; OXIDES; ALD;

D O I：

10.1063/1.4931157

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

We investigate theoretically amorphous hafnia using the first principles melt and quench method. We identify two types of amorphous structures of hafnia. Type I and type II are related to tetragonal and monoclinic hafnia, respectively. We find type II structure to show stronger disorder than type I. Using the phonon density of states, we calculate the specific heat capacity for type II amorphous hafnia. Using the nudged elastic band method, we show that the averaged transition barrier between the type II amorphous hafnia and monoclinic phase is approximately 0.09 eV/HfO2. The crystallization temperature is estimated to be 421 K. The calculations suggest an explanation for the low thermal stability of amorphous hafnia. (C) 2015 AIP Publishing LLC.

引用

页数：9

共 44 条

[1] Texture development in nanocrystalline hafnium dioxide thin films grown by atomic layer deposition [J].