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First-principles study of hydrogenated amorphous silicon

Author: Jarolimek, K. · De Groot, R.A. · De Wijs, G.A. · Zeman, M.
Faculty:Electrical Engineering, Mathematics and Computer Science
Department:Electrical Sustainable Energy
Type:Article/Letter to the Editor
Date:2009-04-20
Publisher: American Physical Society
Source:Physical Review B, 79 (15), 2009 ; DOI: 10.1103/PhysRevB.79.155206
ISSN: 0163-1829
Rights: (c) 2009 The Authors ; American Physical Society

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.

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