Ab initio electronic and geometrical structures of tripotassium-intercalated phenanthrene

TL;DR

This study uses first-principles density functional theory to analyze how tripotassium doping alters the electronic and geometrical structures of phenanthrene, revealing metallic behavior and specific Fermi surface features.

Contribution

It provides detailed ab initio insights into the electronic and geometrical changes in potassium-intercalated phenanthrene, a topic not extensively explored before.

Findings

Potassium doping injects charge into phenanthrene's conduction band.

The doped system becomes metallic due to charge injection.

Fermi surface features include two sheets with one- and two-dimensional character.

Abstract

The geometrical and electronic structure of tripotassium doped phenanthrene, \ce{K3C14H10}, have been studied by first-principles density functional theory. The main effect of potassium doping is to inject charge in the narrow phenanthrene conduction band, rendering the system metallic. The Fermi surface for the experimental X-rays unit cell is composed of two sheets with marked one and two dimensional character respectively.