Oxygen vacancy defects in tantalum pentoxide: a density functional study

被引:0
|
作者
Ramprasad, R [1 ]
Sadd, M [1 ]
Roberts, D [1 ]
Remmel, T [1 ]
Raymond, M [1 ]
Luckowski, E [1 ]
Kalpat, S [1 ]
Barron, C [1 ]
Miller, M [1 ]
机构
[1] Motorola Semicond Prod Sector, Tempe, AZ 85284 USA
关键词
D O I
暂无
中图分类号
O7 [晶体学];
学科分类号
0702 ; 070205 ; 0703 ; 080501 ;
摘要
First principles total energy calculations were per-formed in order to characterize O vacancy defects in Ta2O5. A simplified version of the crystalline orthorhombic phase of Ta2O5 was used in this study. Results indicate that O vacancies in Ta2O5 can be broadly classified based on their location in the lattice. One type of vacancies (occupying the "in-plane" sites) displays deep or mid gap occupied states, and shallow unoccupied states, while a second type (occupying "cap" sites) results in shallow occupied states. For a wide range of local Fermi level or chemical potential, the neutral and +2 charged states of the in-plane type vacancy and the +2 charge state of the cap type vacancy are found to be most stable. Migration energies of the two types of vacancies in the neutral and +2 charge states are markedly different, with the "cap" type of vacancies displaying very high barriers to migration (similar to 5 eV) compared to the "in-plane" type (similar to 0.5-1.0 eV).
引用
收藏
页码:113 / 118
页数:6
相关论文
共 50 条
  • [1] Oxygen vacancy defects in tantalum pentoxide: a density functional study
    Ramprasad, R
    Sadd, M
    Roberts, D
    Remmel, T
    Raymond, M
    Luckowski, E
    Kalpat, S
    Barron, C
    Miller, M
    MICROELECTRONIC ENGINEERING, 2003, 69 (2-4) : 190 - 194
  • [2] Oxygen vacancy defects in tantalum pentoxide: a density functional study
    Ramprasad, R
    Sadd, M
    Roberts, D
    Remmel, T
    Raymond, M
    Luckowski, E
    Kalpat, S
    Barron, C
    Miller, M
    NOVEL MATERIALS AND PROCESSES FOR ADVANCED CMOS, 2003, 745 : 303 - 308
  • [3] First principles study of oxygen vacancy defects in tantalum pentoxide
    Ramprasad, R. (r.ramprasad@motorola.com), 1600, American Institute of Physics Inc. (94):
  • [4] First principles study of oxygen vacancy defects in tantalum pentoxide
    Ramprasad, R
    JOURNAL OF APPLIED PHYSICS, 2003, 94 (09) : 5609 - 5612
  • [5] First principles study of oxygen vacancy migration in tantalum pentoxide
    Ramprasad, R
    JOURNAL OF APPLIED PHYSICS, 2004, 95 (03) : 954 - 957
  • [6] Density Functional Theory (DFT) simulations of porous tantalum pentoxide
    Cochrane, K. R.
    Vogler, T. J.
    Desjarlais, M. P.
    Mattsson, T. R.
    18TH APS-SCCM AND 24TH AIRAPT, PTS 1-19, 2014, 500
  • [7] The origin of the exceptionally low activation energy of oxygen vacancy in tantalum pentoxide based resistive memory
    Ji-Hyun Hur
    Scientific Reports, 9
  • [8] The origin of the exceptionally low activation energy of oxygen vacancy in tantalum pentoxide based resistive memory
    Hur, Ji-Hyun
    SCIENTIFIC REPORTS, 2019, 9 (1)
  • [9] High density tantalum pentoxide decoupling capacitors
    Schaper, Leonard W.
    Thomason, Chris
    56TH ELECTRONIC COMPONENTS & TECHNOLOGY CONFERENCE 2006, VOL 1 AND 2, PROCEEDINGS, 2006, : 510 - +
  • [10] Density functional study of oxygen vacancy formation and spin density distribution in octahedral ceria nanoparticles
    Inerbaev, Talgat M.
    Seal, Sudipta
    Masunov, Artem E.
    JOURNAL OF MOLECULAR MODELING, 2010, 16 (10) : 1617 - 1623