First principles study of the structural, electronic, and dielectric properties of amorphous HfO2

被引:53
作者
Chen, Tsung-Ju [1 ]
Kuo, Chin-Lung [1 ]
机构
[1] Natl Taiwan Univ, Dept Mat Sci & Engn, Taipei 10617, Taiwan
关键词
TOTAL-ENERGY CALCULATIONS; WAVE BASIS-SET; GATE DIELECTRICS; THIN-FILMS; ELECTRICAL-PROPERTIES; MOLECULAR-DYNAMICS; OXIDES; DEFECTS; HAFNIUM; SILICON;
D O I
10.1063/1.3636362
中图分类号
O59 [应用物理学];
学科分类号
摘要
Using first-principles density-functional theory calculations, we have investigated the structural, electronic, and dielectric properties, as well as the O vacancy formation in amorphous HfO2. The structural properties of the generated amorphous models were analyzed via the pair correlation functions and the distribution of the atomic coordination number. The PBE0 hybrid density functional was employed for the analysis of the electronic properties and the charge transition levels of the O vacancy in amorphous HfO2. The dielectric and vibrational properties of the generated models were analyzed using the linear response method based on the density functional perturbation theory. According to the generated structural models, the density of a-HfO2 was 8.63 g/cm(3), and the average coordination numbers of O and Hf atom were 3.06 and 6.10, respectively. The electronic band gap of a-HfO2 was predicted to be 5.94 eV, and the static dielectric constants were calculated to be similar to 22, both in good agreements with the experimental measurements. The computed formation energy of a neutral O vacancy in a-HfO2 was 6.50 eV on average, which is lower than that in m-HfO2 by 0.2-0.3 eV but remains higher than that in a-SiO2. Unlike in m-HfO2, the highest occupied defect levels of the negatively charged O vacancies in a-HfO2 may lie within the band-gap region of silicon. In addition, O vacancies in the charge state q=-2 may appear as a stable state as the electron chemical potential lies within the electronic band gap, and thus, some of the O vacancies can possess the negative-U property in a-HfO2. (C) 2011 American Institute of Physics. [doi:10.1063/1.3636362]
引用
收藏
页数:9
相关论文
共 40 条
  • [1] Internal photoemission of electrons and holes from (100)Si into HfO2
    Afanas'ev, VV
    Stesmans, A
    Chen, F
    Shi, X
    Campbell, SA
    [J]. APPLIED PHYSICS LETTERS, 2002, 81 (06) : 1053 - 1055
  • [2] Oxygen vacancy in monoclinic HfO2:: A consistent interpretation of trap assisted conduction, direct electron injection, and optical absorption experiments
    Broqvist, Peter
    Pasquarello, Alfredo
    [J]. APPLIED PHYSICS LETTERS, 2006, 89 (26)
  • [3] Band alignments and defect levels in Si-HfO2 gate stacks:: Oxygen vacancy and Fermi-level pinning
    Broqvist, Peter
    Alkauskas, Audrius
    Pasquarello, Alfredo
    [J]. APPLIED PHYSICS LETTERS, 2008, 92 (13)
  • [4] Structural and dielectric properties of amorphous ZrO2 and HfO2
    Ceresoli, Davide
    Vanderbilt, David
    [J]. PHYSICAL REVIEW B, 2006, 74 (12):
  • [5] Structural disorders in an amorphous HfO2 film probed by x-ray absorption fine structure analysis
    Cho, Deok-Yong
    Park, Tae Joo
    Na, Kwang Duk
    Kim, Jeong Hwan
    Hwang, Cheol Seong
    [J]. PHYSICAL REVIEW B, 2008, 78 (13)
  • [6] Charge-transition levels of oxygen vacancy as the origin of device instability in HfO2 gate stacks through quasiparticle energy calculations
    Choi, Eun-Ae
    Chang, K. J.
    [J]. APPLIED PHYSICS LETTERS, 2009, 94 (12)
  • [7] Negative oxygen vacancies in HfO2 as charge traps in high-k stacks
    Gavartin, J. L.
    Ramo, D. Munoz
    Shluger, A. L.
    Bersuker, G.
    Lee, B. H.
    [J]. APPLIED PHYSICS LETTERS, 2006, 89 (08)
  • [8] Ultrathin high-K metal oxides on silicon: processing, characterization and integration issues
    Gusev, EP
    Cartier, E
    Buchanan, DA
    Gribelyuk, M
    Copel, M
    Okorn-Schmidt, H
    D'Emic, C
    [J]. MICROELECTRONIC ENGINEERING, 2001, 59 (1-4) : 341 - 349
  • [9] Ikeda M, 2005, MATER SCI-POLAND, V23, P401
  • [10] Oxygen-related defects in amorphous HfO2 gate dielectrics
    Kaneta, C.
    Yamasaki, T.
    [J]. MICROELECTRONIC ENGINEERING, 2007, 84 (9-10) : 2370 - 2373