title: Communication: Non-radiative recombination via conical intersection at a semiconductor defect.
abstract: Localization of electronic excitations at molecule-sized semiconductor defects often precedes non-radiative (NR) decay, and it is known that many molecules undergo NR decay via conical intersection. Herein, we report the direct simulation of fast and efficient NR decay via a conical intersection at a known semiconductor defect. It is suggested that this silicon epoxide defect may selectively quench photoluminescence (PL) in small silicon nanocrystals (band gap > ~2.8 eV), and thus influence both the observed PL yield and PL energy of oxidized silicon nanocrystals.
authors.affiliation: Department of Chemistry, Michigan State University, East Lansing, Michigan 48824, USA.
authors.forename: Yinan
authors.initials: Y
authors.lastname: Shu
authors.forename: Benjamin G
authors.initials: BG
authors.lastname: Levine