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Charge carrier mobilities in γ-graphynes: a computational approach.

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Graphynes offer tunable electronic properties for semiconductors. This study efficiently calculates their electron-phonon coupling and transport, revealing high charge carrier mobilities in graphyne, comparable to graphene and MoS2.

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Area of Science:

  • Materials Science
  • Condensed Matter Physics
  • Computational Chemistry

Background:

  • Graphynes are 2D carbon allotropes with tunable electronic properties and intrinsic band gaps, making them attractive for semiconductor applications.
  • Accurate theoretical characterization, especially for electron-phonon coupling (EPC), is computationally intensive for graphynes.

Purpose of the Study:

  • To develop an efficient and accurate computational approach for characterizing graphyne properties, focusing on EPC and transport.
  • To investigate the structural, mechanical, electronic, and transport properties of graphyne and graphdiyne.

Main Methods:

  • Employed the density functional tight binding (DFTB) method within the DFTBEPHY framework for efficient EPC and transport property calculations.
  • Compared transport calculations using the constant relaxation-time approximation (CRTA) and self-energy relaxation-time approximation (SERTA).
  • Utilized analytical models based on parabolic- and Kane-band approximations.

Main Results:

  • Calculated SERTA relaxation times for graphyne: 0.63 ps (holes) and 1.69 ps (electrons).
  • Calculated SERTA relaxation times for graphdiyne: 0.04 ps (holes) and 0.14 ps (electrons).
  • Achieved hole mobilities in graphyne up to 10^3 cm^2 V^-1 s^-1 and electron mobilities up to 10^4 cm^2 V^-1 s^-1.
  • Obtained mobility values for both charge carriers in graphdiyne on the order of 10^2 cm^2 V^-1 s^-1.
  • Phonon-limited mobilities at room temperature for graphyne are between graphene and MoS2; for graphdiyne, they are comparable to MoS2.

Conclusions:

  • The DFTB-based DFTBEPHY framework provides an efficient and accurate method for computing EPC and transport properties of graphynes.
  • Graphyne exhibits promising charge transport characteristics, with electron mobilities potentially exceeding those of graphene.
  • Graphdiyne shows mobilities comparable to MoS2, indicating its potential for specific semiconductor applications.