First-principles study of hydrogenated amorphous silicon

K Jarolimek, RA de Groot, GA de Wijs, M Zeman

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Abstract: We use a molecular-dynamics simulation within density-functional theory to prepare realistic structures of hydrogenated amorphous silicon. The procedure consists of heating a crystalline structure of Si64H8 to 2370 K, creating a liquid and subsequently cooling it down to room temperature. The effect of the cooling rate is examined. We prepared a total of five structures which compare well to experimental data obtained by neutron-scattering experiments. Two structures do not contain any structural nor electronic defects. The other samples contain a small number of defects which are identified as dangling and floating bonds. Calculations on a bigger sample (Si216H27) show similar properties (radial distribution functions, band gap, and tail states) compared to the Si64H8 sample. Finally the vibrational density of states is calculated and compared to inelastic neutron-scattering measurements.
Original languageUndefined/Unknown
Pages (from-to)1-11
Number of pages11
JournalPhysical Review B (Condensed Matter and Materials Physics)
Issue number15
Publication statusPublished - 2009


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  • CWTS 0.75 <= JFIS < 2.00

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