Print Email Facebook Twitter First-principles study of hydrogenated amorphous silicon Title 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 Date 2009-04-20 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. To reference this document use: http://resolver.tudelft.nl/uuid:af7990b5-59d8-4709-a712-1a512b045e82 DOI https://doi.org/10.1103/PhysRevB.79.155206 Publisher American Physical Society ISSN 0163-1829 Source Physical Review B, 79 (15), 2009 Part of collection Institutional Repository Document type journal article Rights (c) 2009 The Authors ; American Physical Society Files PDF Jarolimek_2009.pdf 2.04 MB Close viewer /islandora/object/uuid:af7990b5-59d8-4709-a712-1a512b045e82/datastream/OBJ/view