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<p>The search for new thermoelectric (TE) materials has promoted the vast studies of low-dimensional carbon-based nanostructures due to their tunable electronic and thermal transport properties. In the following, we will examine the theoretical study of thermoelectric properties of single-walled CNTs by ZnO dimer dopant using the density functional tight-binding (DFTB) calculations beyond NEGF formalism. From electronic band structure analysis, it was shown that ZnO dimers created localized states around the Fermi level and led to charge carrier transport. These modifications did not affect the strong electrical conductance but enhanced the Seebeck coefficient dramatically. The simulated lattice thermal conductance is also lower, possibly as the phonons were scattered by the dopants. In combination, these have led to a better thermoelectric figure of merit (ZT). These findings demonstrate ZnO dimer doping as a novel approach for tuning thermoelectric properties and open up new avenues in nanoscale energy-saving applications.</p>

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Theoretical investigation of thermoelectric enhancement in carbon nanotubes via ZnO dimer doping

  • 期刊论文

  • 发表日期：

    2026年2月14日

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  • Mustafa K. Salman,
  • Noora B. Shwayyea,
  • Fouad N. Ajeel,
  • Alaa M. Khudhair

摘要

The search for new thermoelectric (TE) materials has promoted the vast studies of low-dimensional carbon-based nanostructures due to their tunable electronic and thermal transport properties. In the following, we will examine the theoretical study of thermoelectric properties of single-walled CNTs by ZnO dimer dopant using the density functional tight-binding (DFTB) calculations beyond NEGF formalism. From electronic band structure analysis, it was shown that ZnO dimers created localized states around the Fermi level and led to charge carrier transport. These modifications did not affect the strong electrical conductance but enhanced the Seebeck coefficient dramatically. The simulated lattice thermal conductance is also lower, possibly as the phonons were scattered by the dopants. In combination, these have led to a better thermoelectric figure of merit (ZT). These findings demonstrate ZnO dimer doping as a novel approach for tuning thermoelectric properties and open up new avenues in nanoscale energy-saving applications.