Ab-initio electron transport calculations of carbon based string structures

TL;DR

This paper uses first-principles calculations to explore the stability, structural diversity, and electronic conductance of carbon monatomic strings, revealing how doping and geometry affect their transport properties.

Contribution

It provides new insights into the electronic conductance variations in carbon string structures due to doping and geometric changes, supported by ab-initio calculations.

Findings

Carbon strings have high stability and strength.

Doping and geometry significantly influence conductance.

Strain decreases conductance in even-numbered chains.

Abstract

First-principles calculations show that monatomic strings of carbon have high cohesive energy and axial strength, and exhibit stability even at high temperatures. Due to their flexibility and reactivity, carbon chains are suitable for structural and chemical functionalizations; they form also stable ring, helix, grid and network structures. Analysis of electronic conductance of various infinite, finite and doped string structures reveal fundamental and technologically interesting features. Changes in doping and geometry give rise to dramatic variations in conductance. In even-numbered linear chains strain induces substantial decrease of conductance. The double covalent bonding of carbon atoms underlies their unusual chemical, mechanical and transport properties.