Theoretical study of native defects in BN nanotubes

被引：149

作者：

Schmidt, TM

Baierle, RJ

Piquini, P

Fazzio, A

机构：

[1] Univ Fed Uberlandia, Fac Fis, BR-38400902 Uberlandia, MG, Brazil

[2] Ctr Univ Franciscano, Dept Ciencias Exatas, BR-9701032 Santa Maria, RS, Brazil

[3] Univ Fed Santa Maria, Dept Fis, BR-97105900 Santa Maria, RS, Brazil

[4] Univ Sao Paulo, Inst Fis, BR-05215970 Sao Paulo, Brazil

来源：

PHYSICAL REVIEW B | 2003年 / 67卷 / 11期

关键词：

D O I：

10.1103/PhysRevB.67.113407

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Antisites, carbon substitutionals, and vacancy defects in BN nanotubes have been investigated by first-principles total energy calculations, based on a density functional spin-polarized method. All defects introduce localized energy levels inside the band gap. For some open-shell systems (carbon substitutionals and vacancy defects) the levels in the gap region present an exchange splitting greater than 0.5 eV. The C-B and N-B defects, in N-rich growth condition, and C-N in B-rich growth condition, are the ones that present the lower formation energies.

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页数：4

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