# Modeling Superlattices of Dipolar and Polarizable Semiconducting Nanoparticles.

## Abstract

We present an analytical model to describe the stability of arbitrary semiconducting nanoparticle (NP) superlattices as a function of the dipole and polarizability of their constituents. We first validate our model by comparison with density functional theory calculations of simple cubic superlattices of small CdSe NPs, and we show the existence of a regime, relevant to experiments, where NP interactions are predominantly dipole-like. We then apply our model to binary superlattices and find striking differences between the stable geometries of lattices composed of polarizable and nonpolarizable NPs. Finally, we discuss the interplay of dipolar and ligand-ligand interactions in determining the stability of NP superlattices.

- Authors:

- Publication Date:

- Research Org.:
- Argonne National Lab. (ANL), Argonne, IL (United States)

- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

- OSTI Identifier:
- 1532753

- DOE Contract Number:
- AC02-06CH11357

- Resource Type:
- Journal Article

- Journal Name:
- Nano Letters

- Additional Journal Information:
- Journal Volume: 19; Journal Issue: 6

- Country of Publication:
- United States

- Language:
- English

- Subject:
- Nanoparticle superlattices; density functional theory; modeling; permanent dipoles; superlattice stability

### Citation Formats

```
Mazzotti, Sergio, Giberti, Federico, and Galli, Giulia.
```*Modeling Superlattices of Dipolar and Polarizable Semiconducting Nanoparticles.*. United States: N. p., 2019.
Web. doi:10.1021/acs.nanolett.9b01142.

```
Mazzotti, Sergio, Giberti, Federico, & Galli, Giulia.
```*Modeling Superlattices of Dipolar and Polarizable Semiconducting Nanoparticles.*. United States. doi:10.1021/acs.nanolett.9b01142.

```
Mazzotti, Sergio, Giberti, Federico, and Galli, Giulia. Sat .
"Modeling Superlattices of Dipolar and Polarizable Semiconducting Nanoparticles.". United States. doi:10.1021/acs.nanolett.9b01142.
```

```
@article{osti_1532753,
```

title = {Modeling Superlattices of Dipolar and Polarizable Semiconducting Nanoparticles.},

author = {Mazzotti, Sergio and Giberti, Federico and Galli, Giulia},

abstractNote = {We present an analytical model to describe the stability of arbitrary semiconducting nanoparticle (NP) superlattices as a function of the dipole and polarizability of their constituents. We first validate our model by comparison with density functional theory calculations of simple cubic superlattices of small CdSe NPs, and we show the existence of a regime, relevant to experiments, where NP interactions are predominantly dipole-like. We then apply our model to binary superlattices and find striking differences between the stable geometries of lattices composed of polarizable and nonpolarizable NPs. Finally, we discuss the interplay of dipolar and ligand-ligand interactions in determining the stability of NP superlattices.},

doi = {10.1021/acs.nanolett.9b01142},

journal = {Nano Letters},

number = 6,

volume = 19,

place = {United States},

year = {2019},

month = {6}

}

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