期刊
NANOTECHNOLOGY
卷 20, 期 8, 页码 -出版社
IOP PUBLISHING LTD
DOI: 10.1088/0957-4484/20/8/085704
关键词
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资金
- National Natural Science Foundation of China [20103003, 20573046, 20773054]
- Doctor Foundation by the Ministry of Education [20070183028]
- Excellent Young Teacher Foundation of the Ministry of Education of China
- Excellent Young People Foundation of Jilin Province [20050103]
- Program for New Century Excellent Talents in University (NCET)
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.
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