First-principles study of hydrogenated amorphous silicon

Journal article (2009)

Authors

K. Jarolímek Photovoltaic Materials and Devices -

RA de Groot External organisation

GA de Wijs External organisation

M. Zeman Photovoltaic Materials and Devices -

Research Group

Photovoltaic Materials and Devices () (TU Delft)

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Published Date

2009

Language

Undefined/Unknown

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Faculty

Electrical Engineering, Mathematics and Computer Science

Department

Electrical Sustainable Energy

Research Group

Photovoltaic Materials and Devices

Abstract

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.