Density functional theory study of the electronic and field emission properties of nitrogen- and boron-doped carbon nanocones |
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Authors: | CQ Qu C Wang Q Jiang |
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Institution: | a Department of Materials Science, Key Laboratory of Mobile Materials, MOE, and State Key Laboratory of Superhard Materials, Jilin University, Changchun 130012, People's Republic of China b College of Science, Changchun University, Changchun 130022, People's Republic of China |
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Abstract: | Using first-principles density functional theory, we have investigated the electronic and field emission properties of carbon nanocones (CNCs) doped with N or B with 60° disclination. Our findings are that the emission properties for the doped CNCs depend on the doping species, position, and concentration. Compared to pristine CNC, N-doped CNCs exhibit better field emission properties, in which as the doping concentration increases from 1.25% to 2.5% the maximum emission current at applied electric field of 0.3 V/Å increases from 0.94 μA (one N atom is doped at the position adjacent to the pentagon) to 2.90 μA (two N atoms are doped at pentagon). As for pristine CNC the emission current is only 0.21 μA. However, B-doping has no significant influence on the emission properties of CNCs. Our findings suggest that N-doped CNCs can be used as a candidate for cold-emission electron sources. |
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Keywords: | 71 20 Tx 79 70 +q 31 15 Ew |
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