Diameter Dependence of Band Gap of Single-Walled Boron Nitride Nanotubes

被引：1

作者：

Abdullah, B. J. ^{[1
]}

机构：

[1] Salahaddin Univ Erbil, Coll Sci, Dept Phys, Erbil, Kurdistan Regio, Iraq

来源：

PHYSICS OF THE SOLID STATE | 2021年 / 63卷 / 07期

关键词：

boron nitride; nanotubes; energy band gap; density functional theory; HSE06; GRADIENT APPROXIMATION; OPTICAL-PROPERTIES; CARBON NANOTUBES; SIZE; 1ST-PRINCIPLES; DEFORMATION; DENSITY; SUPPORT;

D O I：

10.1134/S1063783421080035

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

The electronic structure of single-walled boron nitride nanotubes (BNNTs) is investigated by density functional theory within HSE06. Material Studio software is used in the CASTEP code to examine the functional energy gap using various exchange-correlation functionals. The band gap energy of the bulk BN is calculated within HSE06 and the results are more accurate compared with those calculated using LDA and GGA. Based on the results, the performance of HSE06 is also applied to study the optical band gaps for BNNTs in armchair and zigzag form. It is found that the energy band gap is a function of the small tube diameter and band gaps decrease with decreased tube size. It is also found that the change in the band gap energy of the zigzag is more sensitive than that of the armchair of the same tube diameters, which results from many factors including chirality, total energy, strain energy, and binding energy that can lead to decreasing energy gap. The calculated results can be useful for experimental verification via HSE06 for BNNTs.

引用

页码：1126 / 1130

页数：5

共 63 条

[11] Potential applications of boron nitride nanotubes as drug delivery systems [J].

Ciofani, Gianni .

EXPERT OPINION ON DRUG DELIVERY, 2010, 7 (08) :889-893

[12]

Deng JX, 2009, CHINESE PHYS B, V18, P4013, DOI 10.1088/1674-1056/18/9/066

[13] Citric Acid-Assisted Hydrothermal Synthesis of Luminescent TbPO4:Eu Nanocrystals: Controlled Morphology and Tunable Emission [J].

Di, Weihua ;

Willinger, Marc-Georg ;

Ferreira, Rute A. S. ;

Ren, Xinguang ;

Lu, Shaozhe ;

Pinna, Nicola .

JOURNAL OF PHYSICAL CHEMISTRY C, 2008, 112 (48) :18815-18820

[14] Determination of the optical band-gap energy of cubic and hexagonal boron nitride using luminescence excitation spectroscopy [J].

Evans, D. A. ;

McGlynn, A. G. ;

Towlson, B. M. ;

Gunn, M. ;

Jones, D. ;

Jenkins, T. E. ;

Winter, R. ;

Poolton, N. R. J. .

JOURNAL OF PHYSICS-CONDENSED MATTER, 2008, 20 (07)

[15] Ab initio study of radial deformation plus vacancy on carbon nanotubes: Energetics and electronic properties [J].

Fagan, SB ;

da Silva, LB ;

Mota, R .

NANO LETTERS, 2003, 3 (03) :289-291

[16] First principle study of the electronic and magnetic properties of a single iron atomic chain encapsulated in boron nitrite nanotubes [J].

Fathalian, Ali ;

Jalilian, Jaafar ;

Shahidi, Sahar .

SOLID STATE COMMUNICATIONS, 2011, 151 (21) :1635-1639

[17]

Ferreira T. H., 2011, J BIOMATER NANOBIOTE, V2, P426, DOI [10.4236/jbnb.2011.24052, DOI 10.4236/JBNB.2011.24052,02, DOI 10.4236/JBNB.2011.24052]

[18] Electronic structure of multiwall boron nitride nanotubes [J].

Fuentes, GG ;

Borowiak-Palen, E ;

Pichler, T ;

Liu, X ;

Graff, A ;

Behr, G ;

Kalenczuk, RJ ;

Knupfer, M ;

Fink, J .

PHYSICAL REVIEW B, 2003, 67 (03)

[19] Synthesis and porous h-BN 3D architectures for effective humidity and gas sensors [J].

Gautam, Chandkiram ;

Tiwary, Chandra Sekhar ;

Machado, Leonardo D. ;

Jose, Sujin ;

Ozden, Sehmus ;

Biradar, Santoshkumar ;

Galvao, Douglas S. ;

Sonker, Rakesh K. ;

Yadav, B. C. ;

Vajtai, Robert ;

Ajayan, P. M. .

RSC ADVANCES, 2016, 6 (91) :87888-87896

[20] Real-time fracture detection of individual boron nitride nanotubes in severe cyclic deformation processes [J].

Ghassemi, H. M. ;

Lee, C. H. ;

Yap, Y. K. ;

Yassar, R. S. .

JOURNAL OF APPLIED PHYSICS, 2010, 108 (02)

← 1 2 3 4 5 6 7 →