Ab initio study of charge trapping and dielectric properties of Ti-doped HfO2

被引：11

作者：

Munoz Ramo, D. ^{[1
,3
]}

Shluger, A. L. ^{[1
,3
,4
]}

Bersuker, G. ^{[2
]}

机构：

[1] UCL, Dept Phys & Astron, London WC1E 6BT, England

[2] SEMATECH, Austin, TX 78741 USA

[3] London Ctr Nanotechnol, London WC1E 6BT, England

[4] Tohoku Univ, WPI Adv Inst Mat Res, Aoba Ku, Sendai, Miyagi 9808577, Japan

来源：

PHYSICAL REVIEW B | 2009年 / 79卷 / 03期

基金：

英国工程与自然科学研究理事会;

关键词：

ab initio calculations; band structure; conduction bands; density functional theory; electron traps; hafnium compounds; hole traps; permittivity; soft modes; titanium; HYBRID DENSITY FUNCTIONALS; METAL-OXIDES; PERFORMANCE; POTENTIALS; FILMS;

D O I：

10.1103/PhysRevB.79.035306

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The electronic structure and relative stability of monoclinic, tetragonal, and cubic phases of HfO2 with Ti doping in the range of 3.125%-37.5% are studied by means of first-principles calculations. The dielectric response, and electron and hole trapping properties of Ti-doped monoclinic HfO2 are calculated using a hybrid density-functional B3LYP. The incorporation of Ti into HfO2 induces higher polarizability of Hf and O ions, accompanied by an increase in the static dielectric constant and softening of phonon modes. However, the Ti ions serve as deep electron traps inducing localized levels in the gap and, at high Ti concentrations, the HfO2 conduction-band offset with Si is effectively reduced by about 1.5 eV.

引用

页数：8

共 48 条

[1] DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J].

BECKE, AD .

JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) :5648-5652

[2] PROJECTOR AUGMENTED-WAVE METHOD [J].

BLOCHL, PE .

PHYSICAL REVIEW B, 1994, 50 (24) :17953-17979

[3] Stabilization of higher-κ tetragonal HfO2 by SiO2 admixture enabling thermally stable metal-insulator-metal capacitors [J].

Boescke, T. S. ;

Govindarajan, S. ;

Kirsch, P. D. ;

Hung, P. Y. ;

Krug, C. ;

Lee, B. H. ;

Heitmann, J. ;

Schroeder, U. ;

Pant, G. ;

Gnade, B. E. ;

Krautschneider, W. H. .

APPLIED PHYSICS LETTERS, 2007, 91 (07)

[4]

BOSCKE TS, 2006, INT EL DEV M, P255

[5] Band gaps and dielectric constants of amorphous hafnium silicates: A first-principles investigation [J].

Broqvist, Peter ;

Pasquarello, Alfredo .

APPLIED PHYSICS LETTERS, 2007, 90 (08)

[6] 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)

[7] Optical absorption and luminescence energies of F centers in CaO from ab initio embedded cluster calculations [J].

Carrasco, Javier ;

Sousa, Carmen ;

Illas, Francesc ;

Sushko, Peter V. ;

Shluger, Alexander L. .

JOURNAL OF CHEMICAL PHYSICS, 2006, 125 (07)

[8] Effect of ionic substitutions on the structure and dielectric properties of hafnia: A first principles study [J].

Cockayne, Eric .

JOURNAL OF APPLIED PHYSICS, 2008, 103 (08)

[9] The performance of hybrid density functionals in solid state chemistry:: the case of BaTiO3 [J].

Corà, F .

MOLECULAR PHYSICS, 2005, 103 (18) :2483-2496

[10] The performance of hybrid density functionals in solid state chemistry [J].

Corà, F ;

Alfredsson, M ;

Mallia, G ;

Middlemiss, DS ;

Mackrodt, WC ;

Dovesi, R ;

Orlando, R .

PRINCIPLES AND APPLICATIONS OF DENSITY IN INORGANIC CHEMISTRY II, 2004, 113 :171-232

← 1 2 3 4 5 →