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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
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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

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References

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