Abstract
Whether adsorbates might effectively lower the ionization potential (IP) of open-endedboron nitride nanotubes (BNNTs) in order to design BNNTs based on flat-paneldisplay devices is an unanswered question. In the present work, through densityfunctional theory (DFT) calculations we present the first attempt on the effects ofO2 and H2O adsorption on the field-emission properties of an open-ended (8, 0) BNNT. Thetwo adsorbates can chemisorb at the tips of the open-ended BNNT with largeadsorption energies and significant charge transfer. An applied electric field of1 eV Å−1 at the tube tip (a) significantly increases the adsorption energy to stabilize the adsorbates,and (b) alters the emission properties such as ionization potential (IP) or bandgap. The IPof the open N-rich-ended BNNT is lowered, thereby making it easier to lose electrons.However, there is a slight increase of the IP for the open B-rich-end BNNT. Our resultswould be useful not only to better understand the property of open-ended BNNTs, but alsoto design more efficient field emitters of molecular electronic devices in experiments.
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