Band structure engineering of CdSe nanosheet by strain: A first-principles study

被引：6

作者：

Chen, Na ^{[1
]}

Yu, Guolong ^{[1
]}

Gu, Xiao ^{[2
]}

Chen, Li ^{[3
]}

Xie, Yiqun ^{[1
]}

Liu, Feng ^{[1
]}

Wang, Feifei ^{[1
]}

Ye, Xiang ^{[1
]}

Shi, Wangzhou ^{[1
]}

机构：

[1] Shanghai Normal Univ, Dept Phys, Shanghai 200234, Peoples R China

[2] Fudan Univ, Dept Environm Sci & Engn, Lab Computat Phys Sci MOE, Shanghai 200433, Peoples R China

[3] MCPHS Univ, Sch Arts & Sci, Boston, MA 02115 USA

来源：

CHEMICAL PHYSICS LETTERS | 2014年 / 595卷

基金：

中国国家自然科学基金;

关键词：

TOTAL-ENERGY CALCULATIONS; ELECTRONIC-PROPERTIES; METAL TRANSITION; FERROMAGNETISM; SILICENE; SI;

D O I：

10.1016/j.cplett.2014.01.053

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We report a first principles study on the electronic structure of CdSe nanosheet under strain. Our results suggest that the band structure of CdSe nanosheet experiences a transition from being semiconducting to metallic with increased symmetrical strain. Such transition is not found under asymmetrical (along zigzag or armchair direction) strain. Moreover, the band gap of CdSe nanosheet responds differently among symmetrical, zigzag and armchair strain. A detailed discussion on the strain dependence effect is also presented via the electron localization function, the charge transfer between Cd and Se atoms, and the evolution of energy states at C and K point. (C) 2014 Elsevier B.V. All rights reserved.

引用

页码：91 / 96

页数：6

共 49 条

[11] Energy band-gap engineering of graphene nanoribbons [J].

Han, Melinda Y. ;

Oezyilmaz, Barbaros ;

Zhang, Yuanbo ;

Kim, Philip .

PHYSICAL REVIEW LETTERS, 2007, 98 (20)

[12] Optical gain and stimulated emission in nanocrystal quantum dots [J].

Klimov, VI ;

Mikhailovsky, AA ;

Xu, S ;

Malko, A ;

Hollingsworth, JA ;

Leatherdale, CA ;

Eisler, HJ ;

Bawendi, MG .

SCIENCE, 2000, 290 (5490) :314-317

[13] 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

[14] Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set [J].

Kresse, G ;

Furthmuller, J .

COMPUTATIONAL MATERIALS SCIENCE, 1996, 6 (01) :15-50

[15] Photoelectrochemical properties of CdX (X=S, Se, Te) films electrodeposited from aqueous and non-aqueous baths [J].

Lade, SJ ;

Uplane, MD ;

Lokhande, CD .

MATERIALS CHEMISTRY AND PHYSICS, 2001, 68 (1-3) :36-41

[16] Electron transport properties of bilayer graphene [J].

Li, X. ;

Borysenko, K. M. ;

Nardelli, M. Buongiorno ;

Kim, K. W. .

PHYSICAL REVIEW B, 2011, 84 (19)

[17] SiC2 Silagraphene and Its One-Dimensional Derivatives: Where Planar Tetracoordinate Silicon Happens [J].

Li, Yafei ;

Li, Fengyu ;

Zhou, Zhen ;

Chen, Zhongfang .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2011, 133 (04) :900-908

[18] Strain-induced semimetal-metal transition in silicene [J].

Liu, G. ;

Wu, M. S. ;

Ouyang, C. Y. ;

Xu, B. .

EPL, 2012, 99 (01)

[19] Uniaxial strain in graphene by Raman spectroscopy: G peak splitting, Gruneisen parameters, and sample orientation [J].

Mohiuddin, T. M. G. ;

Lombardo, A. ;

Nair, R. R. ;

Bonetti, A. ;

Savini, G. ;

Jalil, R. ;

Bonini, N. ;

Basko, D. M. ;

Galiotis, C. ;

Marzari, N. ;

Novoselov, K. S. ;

Geim, A. K. ;

Ferrari, A. C. .

PHYSICAL REVIEW B, 2009, 79 (20)

[20] SPECIAL POINTS FOR BRILLOUIN-ZONE INTEGRATIONS [J].

CHADI, DJ .

PHYSICAL REVIEW B, 1977, 16 (04) :1746-1747

← 1 2 3 4 5 →