Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 113, Issue 3, Pages 812-818Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp809277w
Keywords
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Funding
- National Natural Science Foundation of China [50525204]
- National Key Basic Research and Development Program [2004CB619301]
- Teaching and Research Award Program for the Outstanding Young Teachers in High Education Institutions [2002359]
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The electronic structures and field-emission properties for pristine and N-doped capped single-walled carbon nanotubes (CNTs) are investigated on the basis of density functional theory. The emission currents from three types of orbitals in CNTs are calculated under the applied electric field. Upon N-doping, total current increases about 4 times under a lower electric field, and 1.5 times under a higher electric field. Comparison between the emission currents from different orbitals shows that the orbital induced by N-doping plays an important role in the emission property of N-doped CNT. The effect of the doping position on the emission property for N-doped CNT is discussed, and the optimal N-doping configuration is obtained.
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