Hostname: page-component-586b7cd67f-gb8f7 Total loading time: 0 Render date: 2024-11-30T02:39:57.642Z Has data issue: false hasContentIssue false
  • English
  • Français

Ab Initio Structure Characterization for the Amorphous Assembly of Si Clusters Encapsulating Transition Metal

Published online by Cambridge University Press:  20 June 2011

Takehide Miyazaki ,
Noriyuki Uchida  and
Toshihiko Kanayama
Takehide Miyazaki
Affiliation:
Nanosystem Research Institute, National Institute for Advanced Industrial Science and Technology, 1-1-1 Umezono, Tsukuba, Ibaraki 305-8568, Japan
Noriyuki Uchida
Affiliation:
Nanoelectronics Research Institute, National Institute for Advanced Industrial Science and Technology, 1-1-1 Higashi, Tsukuba, Ibaraki 305-8562, Japan
Toshihiko Kanayama
Affiliation:
National Institute for Advanced Industrial Science and Technology, 1-1-1 Umezono, Tsukuba, Ibaraki 305-8568, Japan
Get access

Abstract

We present a first-principles lattice dynamics for the assembly of the transition-metal (M)-encapsulated Sin clusters in amorphous phase (a-MSin), which has been proposed as a potential candidate for the channel material of the next-generation thin-film transistors (TFTs) [N. Uchida et al., Appl. Phys. Express1, 121502 (2008)]. The shape of calculated vibrational density of states (VDOS) curve of a-MoSi10 is similar to the counterpart of the high pressure phase of a-Si (HPA-Si) although the present systems are obtained as a result of pressure relaxation. Its radial distribution function (RDF) among Si themselves is characterized by the absence of a gap between the first and second shells, which is also the case in . We further present the VDOS of a-WSi10, whose curve shape is again similar to that of HPA-Si. A difference between a-MoSi10 and a-WSi10 is that the W-atom displacement components extracted from the vibration eigenvectors are mainly distributed over a lower frequency range (< ~ 150 cm-1) than the Mo counterpart (~ 150 cm-1 to ~ 300 cm-1). This may be attributed to a larger atomic mass of W than Mo.

Keywords

simulationSiamorphous
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 1321: Symposium A – Amorphous and Polycrystalline Thin-Film Silicon Science and Technology , 2011 , mrss11-1321-a10-02
Copyright
Copyright © Materials Research Society 2011

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

REFERENCES

1. Staebler, D. L. and Wronsky, C. R., Appl. Phys. Lett. 31, 292 (1977).Google Scholar
2. Uchida, N., et al. ., Appl. Phys. Express 1, 121502 (2008).10.1143/APEX.1.121502Google Scholar
3. Miyazaki, T., Uchida, N., and Kanayama, T., Phys. Stat. Solidi C 7 636 (2010).Google Scholar
4. Biswas, P., Atta-Fynn, R., and Drabold, D. A., Phys. Rev. B 76, 125210 (2007).10.1103/PhysRevB.76.125210Google Scholar
5. Durandurdu, M. and Drabold, D. A., Phys. Rev. B 64, 014101 (2001).Google Scholar
6. Durandurdu, M. and Drabold, D. A., Phys. Rev. B 66, 155205 (2002).Google Scholar
7. Hohenberg, P. and Kohn, W., Phys. Rev. 136, B864 (1964).10.1103/PhysRev.136.B864Google Scholar
8. Kohn, W. and Sham, L. J., Phys. Rev. 140, A1133 (1965).Google Scholar
9. Perdew, J. P. et al. ., Phys. Rev. B 46, 6671 (1992).10.1103/PhysRevB.46.6671Google Scholar
10. Laasonenn, K. et al. ., Phys. Rev. B 47, 10142 (1993).10.1103/PhysRevB.47.10142Google Scholar
11. Giannozzi, P. et al. ., J. Phys.: Condens. Matter 21, 395502 (2009). URL http://www.quantum-espresso.org Google Scholar
12. Uchida, N. et al. ., submitted to Thin Solid Films.Google Scholar
13. Cordero, B. et al. ., Dalton Trans., 2832 (2008).Google Scholar
14. Momma, K. and Izumi, F., J. Appl. Crystallograph. 41, 652 (2008).Google Scholar