Small-Angle X-Ray Scattering of Amorphous Germanium: Numerical Modeling

Brahim, R. Ben; Chehaidar, A.

doi:10.4236/ampc.2013.31a003

Cited by 3 publications

(1 citation statement)

References 35 publications

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“…However, despite numerous studies on computational modeling of a-Si and a-Si:H over the past several decades, there exist only a few computational studies [17][18][19][20][21] that truly attempted to address the structure and morphology of voids on the nanometer length scale in recent years.…”

Section: Introductionmentioning

confidence: 99%

Temperature-induced nanostructural evolution of hydrogen-rich voids in amorphous silicon: a first-principles study

et al. 2020

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The paper presents an ab initio study of temperature-induced nanostructural evolution of hydrogen-rich voids in amorphous silicon. By using ultra-large a-Si models, obtained from classical molecular-dynamics simulations, with a realistic void-volume density of 0.2%, the dynamics of Si and H atoms on the surface of the nanometer-size cavities were studied and their effects on the shape and size of the voids were examined using first-principles density-functional simulations. The results from ab initio calculations were compared with those obtained from using the modified Stillinger-Weber potential. The temperature-induced nanostructural evolution of the voids was examined by analyzing the three-dimensional distribution of Si and H atoms on/near void surfaces using the convex-hull approximation, and computing the radius of gyration of the corresponding convex hulls. A comparison of the results with those from the simulated values of the intensity in small-angle X-ray scattering of a-Si/a-Si:H in the Guinier approximation is also provided, along with a discussion on the dynamics of bonded and non-bonded hydrogen in the vicinity of voids.

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