Parthapratim Biswas et al 2007 J. Phys.: Condens. Matter 19 455202 doi:10.1088/0953-8984/19/45/455202
Parthapratim Biswas1, Raymond Atta-Fynn2, S Chakraborty3 and D A Drabold3
Show affiliationsIdeal models of complex materials must satisfy all available information about the system. Generally, this information consists of experimental data, information implicit to sophisticated interatomic interactions and potentially other a priori information. By jointly imposing first-principles or tight-binding information in conjunction with experimental data, we have developed a method: experimentally constrained molecular relaxation (ECMR) that uses all of the information available. We apply the method to model medium range order in amorphous silicon using fluctuation electron microscopy (FEM) data as experimental information. The paracrystalline model of medium range order is examined, and a new model based on voids in amorphous silicon is proposed. Our work suggests that films of amorphous silicon showing medium range order (in FEM experiments) can be accurately represented by a continuous random network model with inhomogeneities consisting of ordered grains and voids dispersed in the network.
68.37.-d Microscopy of surfaces, interfaces, and thin films
68.55.-a Thin film structure and morphology
61.43.Dq Amorphous semiconductors, metals, and alloys
71.23.Cq Amorphous semiconductors, metallic glasses, glasses
Condensed matter: electrical, magnetic and optical
Issue 45 (14 November 2007)
Received 25 July 2007, in final form 26 July 2007
Published 24 October 2007
Parthapratim Biswas et al 2007 J. Phys.: Condens. Matter 19 455202
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