Electronic and structural properties of oxygen-doped BN nanotubes
Electronic and structural properties of oxygen-doped BN nanotubes
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DOI：
10.1109/tnano.2006.880495
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发表时间：
2006-09-01
影响因子：
2.4
通讯作者：
Mendes Filho, Josu
中科院分区：
文献类型：
--
作者：
de Andrade Silva, Leandro;Coradi Guerini, Silvete;Mendes Filho, Josu
基于密度泛函理论，通过从头计算获得了(10,0)BN纳米管中氧取代掺杂的结构和电子性质。对于氧取代管中的硼原子（O-B），结构发生局部变形。然而，在氮取代（O-N）的情况下，管结构实际上保持不变，在氧原子周围观察到的变形可以忽略不计。 O-B 纳米管的电子能带结构因三个强局域态的出现而改变，其中两个为间隙态。在 O-N 纳米管的情况下，费米能级转移到导带中，从而使掺杂管具有金属特性。形成能分析表明，O-N取代更为有利，特别是在富硼环境的情况下。
The structural and electronic properties of oxygen substitutional doping in a (10,0) BN nanotube were obtained using ab initio calculation based on the density functional theory. For the oxygen replacing a boron atom in the tube (O-B), the structure is locally deformed. In the case of nitrogen substitution (O-N), however, the tube structure remains practically the same with negligible deformation observed around the oxygen atom. The electronic band structure for O-B nanotubes is modified by the appearance of three strongly localized states, two of then as gap states. In the case Of O-N nanotubes the Fermi level is shifted into the conduction band inducing a metallic character to the doped tube. The analysis of the formation energies shows that the O-N substitution is more favorable, particularly in the case of a boron-rich environment.