# Structural and electronic changes of pentacene induced by potassium doping

## TL;DR

This study investigates how potassium doping alters the structure and electronic properties of pentacene, identifying a new monoclinic phase that may explain superconductivity in K3Pentacene.

## Contribution

The paper presents theoretical predictions of structural and electronic changes in potassium-doped pentacene, including a novel monoclinic phase potentially linked to superconductivity.

## Key findings

- A new monoclinic structure for K-rich pentacene was stabilized.
- The monoclinic phase is the only metallic candidate among the studied structures.
- The research suggests a possible link between structure and superconductivity in K3Pentacene.

## Abstract

Potassium is introduced into the crystalline herringbone structure of pentacene searching for a compound showing metallic electronic transport properties and, hopefully, superconductivity at small enough temperatures. Several possible structures for stoichiometric KPentacene (1:1), K2Pentacene (2:1) and K3Pentacene (3:1) compounds are theoretically investigated. Detailed densities of states for all of them are presented. As a more prominent result, a new monoclinic structure has been stabilized for the potassium richer material that could correspond to the recently synthesized superconducting phase of K3Pentacene. Although energetically unfavorable, it is the only metallic candidate found to date.