Tailorable acceptor ${\rm C}_{60-n}{\rm B}_{n}$ and donor ${\rm C}_{60-m}{\rm N}_{m}$ pairs for molecular electronics

TL;DR

This study uses first-principles calculations to show that by doping ${ m C}_{60}$ molecules with boron or nitrogen, one can tailor them as acceptors or donors for use in various molecular electronic devices.

Contribution

It introduces a method to engineer ${ m C}_{60}$ derivatives as tailored acceptors and donors for molecular electronics applications.

Findings

${ m C}_{48}{ m B}_{12}$ and ${ m C}_{48}{ m N}_{12}$ are promising for molecular rectifiers.

Doped ${ m C}_{60}$ molecules can serve in various transistors and junctions.

First-principles calculations validate the tunability of ${ m C}_{60}$ derivatives.

Abstract

Our first-principles calculations demonstrate that ${\rm C}_{60-n}{\rm B}_{n}$ and ${\rm C}_{60-m}{\rm N}_{m}$ molecules can be engineered as the acceptors and donors, respectively, which are needed for molecular electronics, by properly controlling the number $n$ and $m$ of the substitutional dopants in ${\rm C}_{60}$. As an example, we show that acceptor ${\rm C}_{48}{\rm B}_{12}$ and donor ${\rm C}_{48}{\rm N}_{12}$ are promising components for molecular rectifiers, carbon nanotube-based $p$-type, $n$-type, $n$-$p$-$n$ and $p$-$n$-$p$ transistors and $p$-$n$ junctions.