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Relaxation time approximations in PAOFLOW 2.0.

Anooja Jayaraj1, Ilaria Siloi2, Marco Fornari3

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The constant relaxation time approximation has limitations; this study implements improved models in PAOFLOW 2.0 for accurate Boltzmann transport calculations. This method extracts scattering rates from experimental conductivity data for materials like GaAs and Silicon.

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Area of Science:

  • Computational physics
  • Materials science
  • Semiconductor physics

Background:

  • The constant relaxation time approximation (CRTA) is widely used but has limited validity.
  • Temperature and energy-dependent effects are crucial for accurately modeling experimental trends in materials.
  • Accurate modeling of charge transport requires sophisticated approximations to the Boltzmann transport equation.

Purpose of the Study:

  • To implement advanced relaxation time approximation (RTA) models within the PAOFLOW 2.0 software for Boltzmann transport calculations.
  • To develop a flexible tool for extracting scattering rates with high accuracy by fitting model parameters to experimental conductivity data.
  • To apply these improved RTA models to analyze the band structures and transport properties of various semiconductors.

Main Methods:

  • Implementation of temperature and energy-dependent RTA models in PAOFLOW 2.0.
  • Self-consistent fitting of model parameters to experimental conductivity data.
  • Application of the developed method to model band structures and extract scattering rates for GaAs, Si, and other materials.

Main Results:

  • Successful implementation of advanced RTA models in PAOFLOW 2.0, enhancing Boltzmann transport calculations.
  • Demonstration of accurate extraction of scattering rates through self-consistent fitting to experimental conductivity.
  • Validation of the method on common semiconductor materials including GaAs and Si.

Conclusions:

  • The developed RTA models in PAOFLOW 2.0 offer a more accurate approach to Boltzmann transport calculations compared to CRTA.
  • The fitting procedure provides a robust tool for determining material-specific scattering rates.
  • This work facilitates a deeper understanding of charge transport phenomena in semiconductors.