Theoretical study of noncovalent functionalization of BN nanotubes by various aromatic molecules

摘要: Abstract The unsatisfactory stability of CNT under high temperature or subject to strong oxidants has limited the potential use p - and n -type field-effect transistors (FETs). Promisingly, boron nitride (BN) nanotubes are known have excellent resistance oxidant thermal at as well uniform electronic properties, which rends their possible application alternative FET device. In this paper, through theoretical computation noncovalent functionalization BN nanotube by various aromatic molecules (including C 10 H 8 , 14 porphyrin, DDQ, TCNQ molecules), we for first time evaluate its possibility a candidate stable We find that: (i) these can be stably adsorbed on studied with adsorption energy ranging from − 0.22 (C ) − 0.42 eV (porphyrin); (ii) electrophilic outer sidewall realizes semiconductor smaller band gap (~ 0.90 eV); (iii) exoherdral nucleophilic leads an semiconductor. This novel nanotube-based material offers great promise molecule electronics in terms good stability.