Electronic and Geometrical Structure of Potassium doped Phenanthrene

TL;DR

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

Contribution

It provides a detailed first-principles analysis of potassium-doped phenanthrene's electronic structure, highlighting the metallic nature and Fermi surface characteristics.

Findings

Potassium doping injects charge into phenanthrene's conduction band.

The system becomes metallic upon doping.

Fermi surface has two sheets with one- and two-dimensional features.

Abstract

The geometrical and electronic structure of potassium 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 structure is composed of two sheets with marked one and two dimensional character respectively.