Cu 2 ZnSnS 4 thin-film solar cell absorbers illuminated by soft x-rays
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Li Li College of Science, Gansu Agriculture University, Lanzhou 730070, Peoples Republic of China
Chao Feng Key Laboratory of Eco-Environment-Related Polymer Materials, Ministry of Education of China; Key Laboratory of Polymer Materials of Gansu Province; and College of Chemistry and Chemical Engineering, Northwest Normal University, Lanzhou 730070, People’s Republic of China (Received 30 August 2011; accepted 19 January 2012)
Under the COMPASS (condensed-phase optimized molecular potentials for atomistic simulation studies) force field, the molecular dynamics (MD) simulation was applied to first-to-third generation nanosize amine-based and butanediamine-based graphite/dendrimers composites. In this paper, we briefly introduced the constructive process of the composite system by means of MD simulation. The stability and mechanism of six intercalation composites were studied with microcosmic figure and variational energy under the invariable NVT ensemble. The energy variety was analyzed using the radial distribution function. The results indicate that the bulk of the dendrimer is small, the graphite layer is easy to bend and its systematic total energy is higher, which lead to the instability of the composite system. Therefore, the 3G dendrimer is the most stable system.
I. INTRODUCTION
The interlayers of layer-type material can insert various organic, inorganic materials and complex by the intercalated reaction, and form various intercalated compounds with special properties. This provides a special synthetic reaction space. Graphite intercalation compounds (GICs) are graphite derivatives, which contain other chemical species (intercalates) in their interlayer spaces. More than 100 intercalate species such as alkali metals, halogens, and metal chlorides have been found thus far.1 While inserting the other substances into the layers, some structural parameters2 of interlayer would be changed greatly. As charge transfer occurs between graphite planes and intercalates, the in-plane electrical conductivity of GIC becomes approximately 10 times higher than that of the host graphite.1 Dendrimer developed in the mid of 1980s is one kind of three-dimensional, monodisperse, highly ordered and covalent macromolecules,3 which can control and design molecular size, shape, structure and function groups at the molecular level. With the development of nanotechnology, study of organic-inorganic nanocomposites has a)
Address all correspondence to this author. e-mail: [email protected] DOI: 10.1557/jmr.2012.48 1124
J. Mater. Res., Vol. 27, No. 8, Apr 28, 2012
become a new subject in polymer material fields. It takes scholars a large amount of energy to undertake deeper research4–6all over the world. The research of graphite/ dendrimer and graphite intercalated composites are of great significance, not only in developing new intercalated reaction and materials, profound understanding of the mutually modified relation of intercalated compounds between subjects and objects, but also the mechanism of intercalated reaction and the kinetics. The
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