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

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Abstract

The paper presents an ab initio study of temperature-induced nanostructural evolution of hydrogen-rich voids in amorphous silicon. By using 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.

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

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Publication details

The article was received on 24 Sep 2019, accepted on 14 Nov 2019 and first published on 14 Nov 2019


Article type: Paper
DOI: 10.1039/C9NR08209C
Nanoscale, 2020, Advance Article

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

    P. Biswas, D. Paudel, R. Atta-Fynn and S. R. Elliott, Nanoscale, 2020, Advance Article , DOI: 10.1039/C9NR08209C

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