### 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 _{20}Se_{19} to Cd_{74608}Se_{74837} 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 × 10^{5}, respectively.

Original language | English (US) |
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Pages (from-to) | 4351-4359 |

Number of pages | 9 |

Journal | Journal of Chemical Theory and Computation |

Volume | 9 |

Issue number | 10 |

DOIs | |

State | Published - Oct 8 2013 |

### ASJC Scopus subject areas

- Computer Science Applications
- Physical and Theoretical Chemistry