### 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) |
---|---|

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 |

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### ASJC Scopus subject areas

- Physical and Theoretical Chemistry
- Computer Science Applications

### Cite this

**Effect of dot size on exciton binding energy and electron-hole recombination probability in CdSe quantum dots.** / Elward, Jennifer M.; Chakraborty, Arindam.

Research output: Contribution to journal › Article

*Journal of Chemical Theory and Computation*, vol. 9, no. 10, pp. 4351-4359. https://doi.org/10.1021/ct400485s

}

TY - JOUR

T1 - Effect of dot size on exciton binding energy and electron-hole recombination probability in CdSe quantum dots

AU - Elward, Jennifer M.

AU - Chakraborty, Arindam

PY - 2013/10/8

Y1 - 2013/10/8

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=84885405929&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84885405929&partnerID=8YFLogxK

U2 - 10.1021/ct400485s

DO - 10.1021/ct400485s

M3 - Article

AN - SCOPUS:84885405929

VL - 9

SP - 4351

EP - 4359

JO - Journal of Chemical Theory and Computation

JF - Journal of Chemical Theory and Computation

SN - 1549-9618

IS - 10

ER -