<i>Ab initio</i> study of the effect of water adsorption on the carbon nanotube field-effect transistor

Abstract

We perform density-functional calculations to investigate the effect of adsorbed water molecules on carbon nanotubes (CNTs). Noting that the H2O molecule has much wider energy gap than the CNT, we find that the charge transfer between them is negligible. We discuss that several recent publications, which claimed a substantial electron transfer from the water molecule to the CNT, have been based on incautious interpretations of the Mulliken population analysis. We suggest that the effect of humidity on nanotube devices may be attributed to various indirect effects enhanced by water vapors, rather than the carrier generations by the physisorbed H2O molecules.