Effect of dot size on exciton binding energy and electron-hole recombination probability in CdSe quantum dots

Jennifer M. Elward, Arindam Chakraborty

Research output: Contribution to journalArticle

43 Scopus citations

Abstract

Exciton binding energy and electron-hole recombination probability are presented as two important metrics for investigating effect of dot size on electron-hole interaction in CdSe quantum dots. Direct computation of electron-hole recombination probability is challenging because it requires an accurate mathematical description of the electron-hole wave function in the neighborhood of the electron-hole coalescence point. In this work, we address this challenge by solving the electron-hole Schrodinger equation using the electron-hole explicitly correlated Hartree-Fock (eh-XCHF) method. The calculations were performed for a series of CdSe clusters ranging from Cd 20Se19 to Cd74608Se74837 that correspond to dot diameter range 1-20 nm. The calculated exciton binding energies and electron-hole recombination probabilities were found to decrease with increasing dot size. Both of these quantities were found to scale as D dot-n with respect to the dot diameter D. One of the key insights from this study is that the electron-hole recombination probability decreases at a much faster rate than the exciton binding energy as a function of dot size. It was found that an increase in the dot size by a factor of 16.1, resulted in a decrease in the exciton binding energy and electron-hole recombination probability by a factor of 12.9 and 4.55 × 105, respectively.

Original languageEnglish (US)
Pages (from-to)4351-4359
Number of pages9
JournalJournal of Chemical Theory and Computation
Volume9
Issue number10
DOIs
StatePublished - Oct 8 2013

ASJC Scopus subject areas

  • Computer Science Applications
  • Physical and Theoretical Chemistry

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