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First-Principles Calculation of the Shift Current Bulk Photovoltaic Effect from Carrier Recombination.

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This study introduces a new method to calculate shift current from carrier recombination in semiconductors. Recombination shift current can be as strong as excitation shift current, offering new control over photovoltaic properties.

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Area of Science:

  • Condensed Matter Physics
  • Materials Science
  • Semiconductor Physics

Background:

  • The bulk photovoltaic effect generates DC current via ballistic and shift current mechanisms.
  • Excitation shift current is well-studied, but shift current from carrier recombination remains unexplored in real materials.

Purpose of the Study:

  • To develop a first-principles method for calculating shift current due to carrier recombination under steady-state illumination.
  • To model and analyze recombination shift current in GaN and other wurtzite semiconductors.

Main Methods:

  • Utilized first-principles calculations to model carrier recombination shift current.
  • Simulated semiconductor response under realistic experimental conditions.

Main Results:

  • Developed a novel method to calculate recombination shift current.
  • Demonstrated that recombination shift current can be comparable in magnitude to excitation shift current.
  • Observed significant variations in recombination shift current controlled by material properties and illumination.

Conclusions:

  • Recombination shift current is a significant factor in photovoltaic effects, comparable to excitation shift current.
  • Material properties and illumination conditions jointly control recombination shift current.
  • This work opens new avenues for understanding and controlling photovoltaic responses sensitive to electronic, magnetic, structural, and topological factors.