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 O-2 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 angstrom(-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.