The MEL program for the atomistic modeling of functional layers in solar cells

Authors

  • F.V. Grigoriev
  • A.N. Romanov
  • V.B. Sulimov
  • A.V. Sulimov
  • I.V. Oferkin

Keywords:

modeling of solar cells structure
global optimization of structure
modeling of periodic structures

Abstract

A new method for the atomistic modeling of periodic structures formed by organic and hybrid molecules is proposed. These structures are used to manufacture the organic and hybrids solar cells. In the framework of this method, the energy of interatomic interaction is calculated using the classical force field. The search of the most stable periodic configurations is performed using a genetic algorithm for the global optimization. A software implementation of the method is described. The efficiency of the proposed parallel version is analyzed. The test calculations of the periodic structure based on the fullerene molecule are discussed.

New computational technologies

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Published

2012-09-28

Issue

Vol. 13 (2012): Issue 3.

Section

Section 1. Numerical methods and applications

Author Biographies

F.V. Grigoriev

Lomonosov Moscow State University,
Research Computing Center
• Senior Researcher

A.N. Romanov

Lomonosov Moscow State University,
Research Computing Center
• Researcher

V.B. Sulimov

Lomonosov Moscow State University,
Research Computing Center
• Head of Laboratory

A.V. Sulimov

Dimonta, LLC
• System Programmer

I.V. Oferkin

Dimonta, LLC
• Programmer

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