Quantum chemical modeling of interaction between O=X〈 and O2X〈 point defects in silica and germania: Photoabsorption and photoluminescence Conference

Zyubin, AS, Mebel, AM, Lin, SH. (2006). Quantum chemical modeling of interaction between O=X〈 and O2X〈 point defects in silica and germania: Photoabsorption and photoluminescence . Bulletin of the Russian Academy of Sciences: Physics, 70(8), 1316-1326.

cited authors

  • Zyubin, AS; Mebel, AM; Lin, SH

abstract

  • The first excited singlet states of O=X〈 and O2X〈 point defects in silica and germania were calculated within different approaches (time-dependent density functional theory, equation-of-motion coupled-cluster singles and doubles, complete active space second-order perturbation theory, multireference configuration interaction) to simulate the photoabsorption and luminescence properties of these defects. It was found that these systems are characterized by a large Stokes shift, their first absorption bands lie in the near UV range, and the corresponding luminescence bands lie in the visible and IR ranges. © 2007 by Allerton Press, Inc.

authors

publication date

  • December 1, 2006

published in

start page

  • 1316

end page

  • 1326

volume

  • 70

issue

  • 8