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

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 ${\mathrm{C}}_{60}$. As an example, we show that acceptor ${\mathrm{C}}_{48}{\mathrm{B}}_{12}$ and donor ${\mathrm{C}}_{48}{\mathrm{N}}_{12}$ 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.