Stability and electronic structure of InN nanotubes from first-principles study

被引：0

作者：

Chen, LJ ^{[1
]}

机构：

[1] S China Univ Technol, Applicat Phys Dept, Guangzhou 510640, Peoples R China

来源：

CHINESE PHYSICS | 2006年 / 15卷 / 04期

关键词：

InN; strain energies; band gap; first-principles calculation;

D O I：

暂无

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

The stability and electronic structure of hypothetical InN nanotubes were studied by first-principles density functional theory. It was found that the strain energies of InN nanotubes are smaller than those of carbon nanotubes of the same radius. Single-wall zigzag InN nanotubes were found to be semiconductors with a direct band gap while the armchair Counterparts have an indirect band gap. The band gaps of nanotubes decrease with increasing diameter, similar to the case of carbon nanotubes.

引用

页码：798 / 801

页数：4

共 29 条

[1] PROJECTOR AUGMENTED-WAVE METHOD [J].

BLOCHL, PE .

PHYSICAL REVIEW B, 1994, 50 (24) :17953-17979

[2] BORON-NITRIDE NANOTUBES [J].

CHOPRA, NG ;

LUYKEN, RJ ;

CHERREY, K ;

CRESPI, VH ;

COHEN, ML ;

LOUIE, SG ;

ZETTL, A .

SCIENCE, 1995, 269 (5226) :966-967

[3] Ab initio calculations for a hypothetical material:: Silicon nanotubes [J].

Fagan, SB ;

Baierle, RJ ;

Mota, R ;

da Silva, AJR ;

Fazzio, A .

PHYSICAL REVIEW B, 2000, 61 (15) :9994-9996

[4] Band dispersion relations of zinc-blende and wurtzite InN [J].

Fritsch, D ;

Schmidt, H ;

Grundmann, M .

PHYSICAL REVIEW B, 2004, 69 (16) :165204-1

[5] INHOMOGENEOUS ELECTRON-GAS [J].

RAJAGOPAL, AK ;

CALLAWAY, J .

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

[6] SINGLE-SHELL CARBON NANOTUBES OF 1-NM DIAMETER [J].

IIJIMA, S ;

ICHIHASHI, T .

NATURE, 1993, 363 (6430) :603-605

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

KOHN, W ;

SHAM, LJ .

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

[8] Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set [J].

Kresse, G ;

Furthmuller, J .

PHYSICAL REVIEW B, 1996, 54 (16) :11169-11186

[9] From ultrasoft pseudopotentials to the projector augmented-wave method [J].

Kresse, G ;

Joubert, D .

PHYSICAL REVIEW B, 1999, 59 (03) :1758-1775

[10] Stability and electronic structure of GaN nanotubes from density-functional calculations [J].

Lee, SM ;

Lee, YH ;

Hwang, YG ;

Elsner, J ;

Porezag, D ;

Frauenheim, T .

PHYSICAL REVIEW B, 1999, 60 (11) :7788-7791

← 1 2 3 →