Amorphous HfO2 and Hf1-xSixO via a melt-and-quench scheme using ab initio molecular dynamics

被引：50

作者：

Scopel, Wanderla L. ^{[1
]}

da Silva, Antonio J. R. ^{[2
]}

Fazzio, A. ^{[2
,3
]}

机构：

[1] Univ Fed Fluminense, Dept Ciencias Exatas, Polo Univ Volta Redonda, BR-27255250 Volta Redonda, RJ, Brazil

[2] Univ Sao Paulo, Inst Fis, BR-05315970 Sao Paulo, Brazil

[3] Univ Fed ABC, Ctr Ciencias Nat & Humanas, Santo Andre, SP, Brazil

来源：

PHYSICAL REVIEW B | 2008年 / 77卷 / 17期

基金：

巴西圣保罗研究基金会;

关键词：

D O I：

10.1103/PhysRevB.77.172101

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We have performed ab initio molecular dynamics simulations to generate an atomic structure model of amorphous hafnium oxide (a-HfO2) via a melt-and-quench scheme. This structure is analyzed via bond-angle and partial pair distribution functions. These results give a Hf-O average nearest-neighbor distance of 2.2 angstrom, which should be compared to the bulk value, which ranges from 1.96 to 2.54 angstrom. We have also investigated the neutral O vacancy and a substitutional Si impurity for various sites, as well as the amorphous phase of Hf1-xSixO2 for x=0.25, 0375, and 0.5.

引用

页数：4

共 30 条

[1] Amorphous hafnium silicates: structural, electronic and dielectric properties [J].

Broqvist, Peter ;

Pasquarello, Alfredo .

MICROELECTRONIC ENGINEERING, 2007, 84 (9-10) :2416-2419

[2] Oxygen vacancy in monoclinic HfO2:: A consistent interpretation of trap assisted conduction, direct electron injection, and optical absorption experiments [J].

Broqvist, Peter ;

Pasquarello, Alfredo .

APPLIED PHYSICS LETTERS, 2006, 89 (26)

[3] Structural and dielectric properties of amorphous ZrO2 and HfO2 [J].

Ceresoli, Davide ;

Vanderbilt, David .

PHYSICAL REVIEW B, 2006, 74 (12)

[4] Ab initio study of high permittivity phase stabilization in HfSiO [J].

Fischer, D. ;

Kersch, A. .

MICROELECTRONIC ENGINEERING, 2007, 84 (9-10) :2039-2042

[5] Vacancy and interstitial defects in hafnia [J].

Foster, AS ;

Gejo, FL ;

Shluger, AL ;

Nieminen, RM .

PHYSICAL REVIEW B, 2002, 65 (17) :1741171-17411713

[6] Electrical properties of high-κ gate dielectrics:: Challenges, current issues, and possible solutions [J].

Houssa, M. ;

Pantisano, L. ;

Ragnarsson, L. -A. ;

Degraeve, R. ;

Schram, T. ;

Pourtois, G. ;

De Gendt, S. ;

Groeseneken, G. ;

Heyns, M. M. .

MATERIALS SCIENCE & ENGINEERING R-REPORTS, 2006, 51 (4-6) :37-85

[7] Oxygen-related defects in amorphous HfO2 gate dielectrics [J].

Kaneta, C. ;

Yamasaki, T. .

MICROELECTRONIC ENGINEERING, 2007, 84 (9-10) :2370-2373

[8] First-principles study of the structural phase transformation of hafnia under pressure [J].

Kang, J ;

Lee, EC ;

Chang, KJ .

PHYSICAL REVIEW B, 2003, 68 (05)

[9] Origin of the threshold voltage instability in SiO2/HfO2 dual layer gate dielectrics [J].

Kerber, A ;

Cartier, E ;

Pantisano, L ;

Degraeve, R ;

Kauerauf, T ;

Kim, Y ;

Hou, A ;

Groeseneken, G ;

Maes, HE ;

Schwalke, U .

IEEE ELECTRON DEVICE LETTERS, 2003, 24 (02) :87-89

[10] ABINITIO MOLECULAR-DYNAMICS FOR LIQUID-METALS [J].

KRESSE, G ;

HAFNER, J .

PHYSICAL REVIEW B, 1993, 47 (01) :558-561

← 1 2 3 →