Structural properties of amorphous hydrogenated silicon using ab initio molecular dynamics simulations
TLDR
In this article, structural properties of amorphous hydrogenated silicon using molecular dynamics simulations were studied and the radial pair distribution functions for Si-Si, Si-H and H-H have been studied at 300 K and are found to be in good agreement with experimental data.Abstract:
We have studied structural properties of amorphous hydrogenated silicon usingab initio molecular dynamics simulations. A sample was generated by simulated annealing using periodic boundary conditions with a supercell containing 64 silicon and 8 hydrogen atoms. The radial pair distribution functions for Si-Si, Si-H and H-H have been studied at 300 K and are found to be in good agreement with experimental data. Our results show that hydrogen saturates the dangling bonds and reduces bond strain. We also report existence of Si-H-Si bridge sites which are likely to play an important role in understanding the light induced metastability in this material.read more
Citations
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Journal ArticleDOI
First-principles study of hydrogenated amorphous silicon
TL;DR: In this paper, a molecular-dynamics simulation within density-functional theory is used to prepare realistic structures of hydrogenated amorphous silicon, and the effect of cooling rate is examined.
Journal ArticleDOI
Sample dependence of the structural, vibrational, and electronic properties of a − Si : H : A density-functional-based tight-binding study
TL;DR: In this paper, the sample dependence of various properties of hydrogenated amorphous silicon (a-Si:H) was investigated using the density functional based tight binding molecular dynamics simulations.
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Geometries and vibrational spectra of small hydrogenated silicon clusters
Girish R. Gupte,Rajendra Prasad +1 more
TL;DR: In this article, a systematic study of ground state structures, vibrational spectra, cohesive energies and HOMO-LUMO gaps of small SinH clusters (n=3, 10) based on the nonorthogonal tight-binding molecular dynamics scheme was performed.
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Ground state structures and properties of Si3Hn (n = 1–6) clusters
D. Balamurugan,Rajendra Prasad +1 more
TL;DR: In this article, the ground state structures and properties of Si3Hn (1 ≤n ≤ 6) clusters have been calculated using Car-Parrinello molecular dynamics with simulated annealing and steepest descent optimization methods.
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Equilibrium geometries and electronic structure of small silicon monohydrides clusters
TL;DR: In this article, the geometries and energies of small silicon monohydride clusters (Si2H-Si10H) have been systematically investigated by density functional theory (DFT) scheme with DZP++ basis sets.
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TL;DR: In this article, the authors show that long exposure to light decreases the photoconductivity and dark conductivity of some samples of hydrogenated amorphous silicon (a•Si':'H). Annealing above ∼150°C reverses the process.
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