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首页> 外文期刊>Physical review >Induced polarization and electronic properties of carbon-doped boron nitride nanoribbons
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Induced polarization and electronic properties of carbon-doped boron nitride nanoribbons

机译：碳掺杂氮化硼纳米带的诱导极化和电子性质

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摘要

The electronic properties of boron nitride nanoribbons (BNNRs) doped with a line of carbon atoms are investigated using density functional calculations. By replacing a line of alternating B and N atoms with carbons, three different configurations are possible depending on the type of the atoms which bond to the carbons. We found very different electronic properties for these configurations: (ⅰ) the NCB arrangement is strongly polarized with a large dipole moment having an unexpected direction, (ⅱ) the BCB and NCN arrangements are nonpolar with zero dipole moment, (ⅲ) the doping by a carbon line reduces the band gap regardless of the local arrangement of the borons and the nitrogens around the carbon line, and (ⅳ) the polarization and energy gap of the carbon-doped BNNRs can be tuned by an electric field applied parallel to the carbon line. Similar effects were found when either an armchair or zigzag line of carbon was introduced.
机译：使用密度泛函计算研究了掺杂有碳原子线的氮化硼纳米带（BNNR）的电子性能。通过用碳取代B和N原子的交替排列，根据与碳键合的原子的类型，可以采用三种不同的构型。我们发现这些配置的电子特性大不相同：（ⅰ）NCB装置被强烈极化，偶极矩具有一个意外方向，（ⅱ）BCB和NCN装置为非极性，偶极矩为零，（zero）掺杂碳线减小了带隙，而与碳线周围的硼和氮的位置无关，并且（ⅳ）可以通过平行于碳施加的电场来调整碳掺杂BNNR的极化和能隙。线。当引入扶手椅或锯齿形碳线时，会发现类似的效果。

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