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Our first-principles calculations demonstrate that ${\rm C}_{60-n}{\rmB}_{n}$ and ${\rm C}_{60-m}{\rm N}_{m}$ molecules can be engineered as theacceptors 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 molecularrectifiers, carbon nanotube-based $p$-type, $n$-type, $n$-$p$-$n$ and$p$-$n$-$p$ transistors and $p$-$n$ junctions.Comment: accepted by Phys.Rev.Let

physical review letters

Tailorable Acceptor<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mi mathvariant="normal">C</mml:mi><mml:mrow><mml:mn>60</mml:mn><mml:mo>−</mml:mo><mml:mi>n</mml:mi></mml:mrow></mml:msub><mml:msub><mml:mi mathvariant="normal">B</mml:mi><mml:mi>n</mml:mi></mml:msub></mml:math>and Donor<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mi mathvariant="normal">C</mml:mi><mml:mrow><mml:mn>60</mml:mn><mml:mo>−</mml:mo><…

Tailorable AcceptorC60−nBnand DonorC60−<…