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Effect of wavefunction delocalization on shift current generation.

Liang Z Tan1, Andrew M Rappe2

  • 1Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, United States of America.

Journal of Physics. Condensed Matter : an Institute of Physics Journal
|December 12, 2018
PubMed
Summary
This summary is machine-generated.

Researchers found key material properties that maximize shift photocurrent generation. Optimizing electron hopping and band gap is crucial for efficient bulk photovoltaic effects in new materials.

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Area of Science:

  • Condensed matter physics
  • Materials science
  • Photovoltaics

Background:

  • Shift current is a bulk photovoltaic effect.
  • Understanding material parameters is key to enhancing this effect.

Purpose of the Study:

  • Derive upper bounds for shift photocurrent generation.
  • Relate these bounds to material properties.
  • Guide the design of new materials for efficient photocurrent generation.

Main Methods:

  • Analysis of two limiting cases: flat-band and wide-band limits.
  • Application of the Wannier function formalism.
  • Quantification of electron hopping amplitudes and band gap effects.

Main Results:

  • Identified the crucial role of the ratio of electron hopping amplitudes to the band gap.
  • Demonstrated that electronic state delocalization enhances photocurrent.
  • Established bounds relating shift current magnitude to material parameters.

Conclusions:

  • The study provides theoretical bounds for shift current generation.
  • Material design should focus on optimizing electron hopping and band gap.
  • Delocalized electronic states are beneficial for maximizing bulk photovoltaic effects.