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The effects of O2 and H2O adsorbates on field-emission properties of an (8, 0) boron nitride nanotube: a density functional theory study

Whether adsorbates might effectively lower the ionization potential (IP) of open-ended boron nitride nanotubes (BNNTs) in order to design BNNTs based on flat-panel display devices is an unanswered question. In the present work, through density functional theory (DFT) calculations we present the first attempt on the effects of O2 and H2O adsorption on the field-emission properties of an open-ended (8, 0) BNNT. The two adsorbates can chemisorb at the tips of the open-ended BNNT with large adsorption energies and significant charge transfer. An applied electric field of 1 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 IP of 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 results would be useful not only to better understand the property of open-ended BNNTs, but also to design more efficient field emitters of molecular electronic devices in experiments.