Descripción
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SnS2 layered semiconductor doped with V was suggested as an intermediate band solar cell [1]. The different crystalline systems in which this layered material exist lead to different polytypes and this implies different characteristics. In this work we study the structural disposition of the most important polytypes of this layered material, the named 2h and 4h using the interatomic Van der Waals interactions that is present between the layers using two theories. The Grimme [2] dispersion correction that is applied after each autoconsistent PBE electronic calculation, have intrinsically a semiempirical implementation which take into account the Van der Waals radius and the electrostatic interaction between the layers. The self-consistent Dion et al. [3] functional optimized for solids by Michaelides et al [4] on the other hand uses a complete theoretical approach. In this work these two methods are applied to the layered SnS2 polytypes and these two are compared and the results we will presented at this Conference, demonstrates the enhancement of the geometric parameters by the use of the Van der Waals interactions in agreement with the experimental values when either Grimme or the new functionals are used. | |
Internacional
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Si |
Nombre congreso
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2012"Computational Condensed Matter Physics, Materials Science and Nanoscience from First Principles |
Tipo de participación
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960 |
Lugar del congreso
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Barcelona |
Revisores
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Si |
ISBN o ISSN
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000-0000-000-000 |
DOI
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Fecha inicio congreso
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12/01/2012 |
Fecha fin congreso
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14/01/2012 |
Desde la página
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1 |
Hasta la página
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1 |
Título de las actas
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Proc. 2012 Mini Workshop |