应变调控单层氧化锌能带结构的第一性原理研究

引用本文: 汪志刚, 曾祥明, 张杨, 黄娆, 文玉华. 应变调控单层氧化锌能带结构的第一性原理研究[J]. 物理化学学报, 2015, 31(9): 1677-1682. doi: 10.3866/PKU.WHXB201506301 shu

Citation: WANG Zhi-Gang, ZENG Xiang-Ming, ZHANG Yang, HUANG Rao, WEN Yu-Hua. First-Principles Study of Effect of Strain on the Band Structure of ZnO Monolayer[J]. Acta Physico-Chimica Sinica, 2015, 31(9): 1677-1682. doi: 10.3866/PKU.WHXB201506301 shu

应变调控单层氧化锌能带结构的第一性原理研究

汪志刚 ^1,2, ,
曾祥明 ^2, ,
张杨 ^3, ,
黄娆 ^2, ,
文玉华 ^2,

基金项目:
国家自然科学基金(10702056, 11204252) (10702056, 11204252)

四川省教育厅(12ZA072)资助项目 (12ZA072)

摘要:

采用基于密度泛函理论的第一性原理计算对单层ZnO薄膜能带结构的应变调控进行了研究. 计算结果表明: 沿着之字形方向的压缩应变和扶椅形方向的拉伸应变对薄膜带隙的调控都是线性的, 而且带隙调控的范围最大; 相反地, 在沿着之字形方向的拉伸应变和扶椅形方向的压缩应变的调控下, 带隙则呈现出非线性的变化. 对于双轴应变的拉伸与压缩, 带隙的变化都是非线性的. 这种通过不同的应变加载方式来实现对带隙不同程度的调控, 对ZnO薄膜在光学和催化等领域的应用具有重要的指导意义.

关键词:

English

First-Principles Study of Effect of Strain on the Band Structure of ZnO Monolayer

1.
1 College of Physics and Electronic Engineering, Leshan Normal University, Leshan 614004, Sichuan Province, P. R. China;
2 Department of Physics, Xiamen University, Xiamen 361005, Fujian Province, P. R. China;
3 Department of Applied Physics, Xi'an Jiaotong University, Xi'an 710049, P. R. China
Received Date: 24 March 2015
Available Online: 06 September 2015
Fund Project:
国家自然科学基金(10702056, 11204252)

四川省教育厅(12ZA072)资助项目

Abstract:

The effect of strain on the band structure of the ZnO monolayer has been investigated by firstprinciples calculations based on density functional theory. The results reveal that the band structure of the ZnO monolayer presents different dependences on three types of strain. The band gap linearly and steeply varies under uniaxial zigzag compressive strain and armchair tensile strain, while it shows nonlinear dependence on the other types of strain. Therefore, uniaxial zigzag compressive strain and armchair tensile strain should be the most effective to tune the band gap. This work has significant implications for application of strain to tune the optical and catalytic properties of ZnO nanofilms.

Key words:

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沈阳化工大学材料科学与工程学院沈阳 110142

应变调控单层氧化锌能带结构的第一性原理研究

English

First-Principles Study of Effect of Strain on the Band Structure of ZnO Monolayer

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通讯作者: 陈斌, bchen63@163.com

中国化学会秘书处

应变调控单层氧化锌能带结构的第一性原理研究

English

First-Principles Study of Effect of Strain on the Band Structure of ZnO Monolayer

CCS Chemistry：嵌段共聚物自组装成 “三明治”二维有机材料，实现纳米级压力传感功能

CCS Chemistry：颜徐州、鲍哲南： 你的皮肤可能是一片SPMs

CCS Chemistry：工作高效不疲劳，只须让催化剂动起来

CCS Chemistry：静电组装导向聚合- 聚电解质纳米凝胶量化制备新策略

CCS Chemistry：金黄色葡萄球菌醛基脱氢酶是如何识别特异性底物的？

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