Electronic and optical properties of a-C from tight-binding molecular dynamics simulations

As a first step towards solving this kind of problems, we present a computational approach to the study of the optoelectronic properties of a-C

C. Mathioudakis; G. Kopidakis; P.C. Kelires; P. Patsalas; M. Gioti; S. Logothetidis

2005

Scholarcy highlights

  • The structural and mechanical properties of a-C have been theoretically investigated in detail, this is not so for the optoelectronic properties
  • As a first step towards solving this kind of problems, we present a computational approach to the study of the optoelectronic properties of a-C
  • The a-C networks were generated by quenching from the liquid
  • The electronic density of states of all simulated networks show that the material is semiconducting, and that the gap is clearly controlled by the separation of the π and π* peaks
  • A Tauc gap analysis shows that the optical gap varies between 2.7 and 0.3 eV
  • We compare the computational results with experimental dielectric function spectra revealing considerable consistency between theory and experiment

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