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

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