Monovacancy and substitutional defects in hexagonal silicon nanotubes

被引：7

作者：

Kim, Gunn ^{[1
,2
]}

Hong, Suklyun ^{[3
,4
]}

机构：

[1] Sungkyunkwan Univ, Phys Res Div BK21, Suwon 440746, South Korea

[2] Sungkyunkwan Univ, Dept Phys, Suwon 440746, South Korea

[3] Sejong Univ, Dept Phys, Seoul 143747, South Korea

[4] Sejong Univ, Inst Fundamental Phys, Seoul 143747, South Korea

来源：

SOLID STATE COMMUNICATIONS | 2009年 / 149卷 / 9-10期

关键词：

Silicon nanotube; Monovacancy; Substitutional defects; Electronic structure; PSEUDOPOTENTIALS;

D O I：

10.1016/j.ssc.2008.12.010

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

We present a first-principles study of the geometrical and electronic structures of a hexagonal single-walled silicon nanotube with a monovacancy or a substitutional defect. The B, C, N, At and P atoms are chosen as substitutional impurities. It is found that the defect such as a monovacancy or a substitutional impurity results in deformation of the hexagonal single-walled silicon nanotube. In both cases, a relatively localized unoccupied state near the Fermi level occurs due to this local deformation. The differences in geometrical and electronic properties of different substitutional impurities are discussed. (C) 2008 Elsevier Ltd. All rights reserved.

引用

页码：408 / 411

页数：4

共 12 条

[1] Metallic single-walled silicon nanotubes [J].

Bai, J ;

Zeng, XC ;

Tanaka, H ;

Zeng, JY .

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 2004, 101 (09) :2664-2668

[2] Silicon and III-V compound nanotubes: Structural and electronic properties [J].

Durgun, E ;

Tongay, S ;

Ciraci, S .

PHYSICAL REVIEW B, 2005, 72 (07)

[3] INHOMOGENEOUS ELECTRON-GAS [J].

RAJAGOPAL, AK ;

CALLAWAY, J .

PHYSICAL REVIEW B, 1973, 7 (05) :1912-1919

[4] EFFICACIOUS FORM FOR MODEL PSEUDOPOTENTIALS [J].

KLEINMAN, L ;

BYLANDER, DM .

PHYSICAL REVIEW LETTERS, 1982, 48 (20) :1425-1428

[5] SELF-CONSISTENT EQUATIONS INCLUDING EXCHANGE AND CORRELATION EFFECTS [J].

KOHN, W ;

SHAM, LJ .

PHYSICAL REVIEW, 1965, 140 (4A) :1133-&

[6]

MONKHORST HJ, 1976, PHYS REV B, V13, P5188, DOI [10.1103/PhysRevB.13.5188, 10.1103/PhysRevB.16.1746]

[7] Numerical atomic basis orbitals from H to Kr [J].

Ozaki, T ;

Kino, H .

PHYSICAL REVIEW B, 2004, 69 (19) :195113-1

[8] Variationally optimized atomic orbitals for large-scale electronic structures [J].

Ozaki, T .

PHYSICAL REVIEW B, 2003, 67 (15)

[9] THEORY OF GRAPHITIC BORON-NITRIDE NANOTUBES [J].

RUBIO, A ;

CORKILL, JL ;

COHEN, ML .

PHYSICAL REVIEW B, 1994, 49 (07) :5081-5084

[10] Hydrogen adsorption on hexagonal silicon nanotubes [J].

Ryou, Junga ;

Hong, Suklyun ;

Kim, Gunn .

SOLID STATE COMMUNICATIONS, 2008, 148 (9-10) :469-471

← 1 2 →