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An efficient method-of-lines simulation procedure for organic semiconductor devices.

J Rogel-Salazar1, D D C Bradley, J R Cash

  • 1Electronic Materials Group, Department of Chemistry, Imperial College London, London, UKSW7 2AY.

Physical Chemistry Chemical Physics : PCCP
|February 26, 2009
PubMed
Summary

An adaptive grid method-of-lines (MOL) efficiently models organic semiconductor devices by solving stiff ordinary differential equations (ODEs). This robust simulation technique offers accurate results and simpler coding for charge transport and recombination.

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Area of Science:

  • Computational physics and materials science.
  • Numerical methods for differential equations.

Background:

  • Simulating charge transport and recombination in organic semiconductors involves solving complex, stiff differential equations.
  • Existing simulation procedures can be difficult to code and computationally intensive.

Purpose of the Study:

  • To present an adaptive grid method-of-lines (MOL) solution procedure for modeling organic semiconductor devices.
  • To demonstrate the efficiency, robustness, and versatility of the MOL technique for semiconductor device simulation.

Main Methods:

  • The method-of-lines (MOL) converts semiconductor device equations into coupled ordinary differential equations (ODEs).
  • Adaptive grid refinement is employed, where the numerical solution is interpolated onto a new grid during time integration.
  • Two state-of-the-art ODE solvers, Radau5 and ODE15s, are utilized to test the procedure.

Main Results:

  • The adaptive grid MOL procedure accurately models charge transport and recombination in organic semiconductor devices.
  • Numerical solutions show excellent agreement with exact analytical solutions for a single-layer device, achieving accuracy to 1x10^-4.
  • The Radau5 solver demonstrated faster convergence due to its efficiency not being compromised by grid updates.

Conclusions:

  • The adaptive grid MOL approach provides an efficient, robust, and versatile method for simulating semiconductor devices.
  • This technique simplifies the coding of underlying equations and is well-suited for handling stiff ODEs.
  • The MOL technique has broader applicability in fields like reaction kinetics and fluid dynamics.