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Complex band structure and electronic transmission eigenchannels.

Anders Jensen1, Mikkel Strange1, Søren Smidstrup2

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|December 17, 2017
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Summary
This summary is machine-generated.

The conductance length dependence (β) in transport junctions is often predicted using complex band structure and density functional theory (DFT) Landauer transport. This study reveals when these methods accurately predict material conductance, particularly in molecular junctions.

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Area of Science:

  • Condensed Matter Physics
  • Materials Science
  • Quantum Transport

Background:

  • Characterizing materials in transport junctions relies on conductance length dependence (β).
  • Theoretical estimations of β typically employ complex band structure and density functional theory (DFT) Landauer transport.
  • A known relationship exists between β from total Landauer transmission and the smallest |kᵢ| complex band, but deeper connections remain unexplored.

Purpose of the Study:

  • To investigate the detailed relationship between transmission and complex band structure, focusing on individual eigenchannel transmissions and different complex bands.
  • To determine the predictive power of complex band structure for conductance length dependence in various junction types.

Main Methods:

  • Calculated decay constants for the two most conductive states in one semiconductor and two molecular junctions.
  • Employed both complex band structure theory and standard DFT Landauer transport calculations.
  • Analyzed individual transmission eigenvalues and total transmission in relation to complex band properties.

Main Results:

  • For molecular junctions, complex band structure accurately predicted both total transmission length dependence and individual transmission eigenvalues.
  • In the semiconductor material, complex band structure predicted individual channel transmission at specific k-points but not the total transmission length dependence.
  • Observed vertical bands, including some smallest |kᵢ| complex bands, that did not contribute to transport, and identified multiple channel contributions as a key factor.

Conclusions:

  • The relationship between complex band structure and transmission is highly dependent on the material system and the number of contributing transport channels.
  • Complex band structure accurately predicts conductance length dependence in molecular junctions where individual channels dominate transmission.
  • The established link between transmission and complex band structure fails when multiple channels significantly contribute to transport, as seen in the semiconductor junction.