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Memorias de investigación
Communications at congresses:
First Principles calculations of SnS2 layered semiconductor taking into account the Van der Waals interactions.
Year:2012
Research Areas
  • Chemistry,
  • Electric engineers, electronic and automatic (eil),
  • Materials for electric engineering and electronics,
  • Technology of devices for engineering
Information
Abstract
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.
International
Si
Congress
2012"Computational Condensed Matter Physics, Materials Science and Nanoscience from First Principles
960
Place
Barcelona
Reviewers
Si
ISBN/ISSN
000-0000-000-000
Start Date
12/01/2012
End Date
14/01/2012
From page
1
To page
1
Proc. 2012 Mini Workshop
Participants
  • Autor: Yohanna Seminóvski Pérez (UPM)
  • Autor: Pablo Palacios Clemente (UPM)
  • Autor: R. Grau-Crespo (Royal Society)
  • Autor: Perla Wahnon Benarroch (UPM)
Research Group, Departaments and Institutes related
  • Creador: Departamento: Física y Química Aplicadas a la Técnica Aeronáutica
  • Departamento: Tecnologías Especiales Aplicadas a la Telecomunicación
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