Please use this identifier to cite or link to this item:
Title: Electronic and optical properties of a-c from tight-binding molecular dynamics simulations
Authors: Kopidakis, Georgios 
Kelires, Pantelis C. 
Mathioudakis, Christos 
Keywords: Computer simulation
Dielectric properties
Molecular dynamics
Molecular dynamics
Issue Date: 2005
Publisher: Elsevier
Source: Thin Solid Films,2005, Volume 482, Issue 1-2, Pages 151-155
Abstract: Although the structural and mechanical properties of a-C have been theoretically investigated in detail, this is not so for the optoelectronic properties. Many issues remain unclear, such as the influence of disorder and intrinsic defects on the localization of the electron states and on the optical transitions. Here, 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. This is based on tight-binding (TB) molecular dynamics (TBMD) simulations using a reliable environment-dependent Hamiltonian. 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 analyze the dielectric functions as a function of the sp3 fraction. We also compare the computational results with experimental dielectric function spectra revealing considerable consistency between theory and experiment.
ISSN: 0040-6090
DOI: 10.1016/j.tsf.2004.11.133
Rights: © Elsevier B.V. All rights reserved.
Appears in Collections:Άρθρα/Articles

Show full item record

Citations 10

checked on Jun 24, 2017

Citations 5

checked on Aug 23, 2017

Page view(s) 50

Last Week
Last month
checked on Aug 23, 2017

Google ScholarTM



Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.