# Charge migration in metal-organic frameworks

## TL;DR

This study investigates charge transport mechanisms in zinc metal-organic frameworks using computational methods, revealing insights into their electronic properties and potential for electroactive applications.

## Contribution

It introduces a computational approach combining semiempirical molecular orbital calculations and charge-transport simulations for MOFs.

## Key findings

- Restricted Hartree-Fock provides more realistic band gaps.
- Charge-transport paths can be identified via imaginary time propagation.
- Mobility calculations need further refinement.

## Abstract

Charge transport in two zinc metal-organic frameworks (MOFs) has been investigated using periodic semiempirical molecular orbital calculations with the AM1* Hamiltonian. Restricted Hartree-Fock calculations underestimate the band gap (Koopmans theorem), which however becomes more realistic when the wavefunction is allowed to become unrestricted. Charge-transport simulations using propagation of the electron- or hole-density in imaginary time allow charge-transport paths to be determined, although the calculated mobilities must still be improved. In general, the techniques discussed appear to be useful for investigating electroactive MOFs.

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Source: https://tomesphere.com/paper/1906.01409