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Computation of the Spatial Distribution of Charge-Carrier Density in Disordered Media.

Alexey V NenashevFlorian GebhardKlaus MeerholzSergei D Baranovskii
Published in: Entropy (Basel, Switzerland) (2024)
The space- and temperature-dependent electron distribution n(r,T) determines optoelectronic properties of disordered semiconductors. It is a challenging task to get access to n(r,T) in random potentials, while avoiding the time-consuming numerical solution of the Schrödinger equation. We present several numerical techniques targeted to fulfill this task. For a degenerate system with Fermi statistics, a numerical approach based on a matrix inversion and one based on a system of linear equations are developed. For a non-degenerate system with Boltzmann statistics, a numerical technique based on a universal low-pass filter and one based on random wave functions are introduced. The high accuracy of the approximate calculations are checked by comparison with the exact quantum-mechanical solutions.
Keyphrases
  • density functional theory
  • molecular dynamics
  • molecular dynamics simulations
  • magnetic resonance imaging
  • neural network
  • solar cells
  • drug delivery