Origin of metallic conductance in a single-component molecular organic crystal

TL;DR

This paper investigates the origin of metallic conductance in a single-component organic crystal by combining theoretical structure prediction with electronic structure calculations, shedding light on conduction mechanisms.

Contribution

It provides the first theoretical crystal structure prediction and electronic analysis for a metal-free single-component organic metal, advancing understanding of its conduction properties.

Findings

Theoretical structure prediction suggests a specific crystal arrangement.

Electronic calculations indicate band transport as the conduction mechanism.

Results support the metallic behavior observed experimentally.

Abstract

Since the discovery of the TTF-TCNQ charge transfer complex as the first metallic material composed of molecules, many other molecular metals were reported. It was however only recently that the first metal-free single-component organic metal was characterized by Kobayashi et al. Although the measured properties of a poorly crystalline sample clearly showed metallic behavior, the crystal structure itself could not be solved, so that the conduction mechanism in this material is still unknown. Here, we present the results of theoretical crystal structure prediction calculations for the TED molecule, accompanied by electronic DOS and band structure calculations which indicate band transport.