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

• Published in: Diamond and related materials Vol. 19; no. 7; pp. 1073 - 1077
• Main Authors: Zhao, Jing-xiang, Ding, Yi-hong
• Format: Journal Article
• Language: English
• Published: Amsterdam Elsevier B.V 01.07.2010; Elsevier
• Subjects: Adsorption; Applied sciences; Aromatic molecules; BN nanotubes; Boron nitride; Condensed matter: electronic structure, electrical, magnetic, and optical properties; Condensed matter: structure, mechanical and thermal properties; Cross-disciplinary physics: materials science; rheology; Devices; DFT; Electronic structure and electrical properties of surfaces, interfaces, thin films and low-dimensional structures; Electronics; Exact sciences and technology; Materials science; Nanoscale materials and structures: fabrication and characterization; Nanostructure; Nanotubes; Noncovalent functionalizations; Oxidants; Oxidizing agents; Physical properties of thin films, nonelectronic; Physics; Porphyrins; Semiconductor electronics. Microelectronics. Optoelectronics. Solid state devices; Surface and interface electron states; Surfaces and interfaces; thin films and whiskers (structure and nonelectronic properties); Thermal stability; thermal effects; Transistors; Aromatic molecules; Noncovalent functionalizations; DFT; BN nanotubes; Electronic properties; Adsorption energy; Organic conductors; Field effect transistors; Digital simulation; Nanotubes; Theoretical study; Boron nitride; Computerized simulation; Thermal stability; Thermal properties; Energy gap; Adsorption; Functionalization; p type semiconductor; TCNQ; n type semiconductor; Density functional method; Porphyrins
• ISSN: 0925-9635; 1879-0062
• DOI: 10.1016/j.diamond.2010.03.011

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