A theoretical prediction on huge hole and electron mobilities of 6,6,18-graphdiyne nanoribbons

TL;DR

This paper predicts that 6,6,18-graphdiyne nanoribbons exhibit exceptionally high hole and electron mobilities, surpassing many other nanoribbons, making them promising for high-speed electronic applications.

Contribution

It provides a theoretical prediction of large carrier mobilities in 6,6,18-graphdiyne nanoribbons and explains their electronic properties using crystal orbital analysis.

Findings

33 nanoribbons have band gaps > 0.4 eV and high mobilities

Both hole and electron mobilities are huge in these nanoribbons

Mobility depends on nanoribbon type (armchair or zigzag)

Abstract

Two-dimensional 6,6,18-graphdiyne and the corresponding one-dimensional nanoribbons are investigated using crystal orbital method. Based on HSE06 functional, the one-dimensional confinement increases the band gaps. With band gaps larger than 0.4 eV, thirty-three 6,6,18-graphdiyne nanoribbons have larger majority carrier mobilities at room temperature than the highest value of armchair graphene nanoribbons. Unlike {\gamma}-graphdiyne, 6,6,18-graphdiyne nanoribbons have both huge hole and electron mobilities, depending on whether they are armchair or zigzag type. The huge mobilities are explained by crystal orbital analysis. The superior capabilities of 6,6,18-graphdiyne nanoribbons make them possible candidates for high speed electronic devices in complementary circuits.