扶手椅型二硫化钼纳米带的电子结构与边缘修饰

引用本文: 杨志雄, 杨金新, 刘琦, 谢禹鑫, 熊翔, 欧阳方平. 扶手椅型二硫化钼纳米带的电子结构与边缘修饰[J]. 物理化学学报, 2013, 29(08): 1648-1654. doi: 10.3866/PKU.WHXB201305211 shu

Citation: YANG Zhi-Xiong, YANG Jin-Xin, LIU Qi, XIE Yu-Xing, XIONG Xiang, OUYANG Fang-Ping. Electronic Structure and Edge Modification of Armchair MoS₂ Nanoribbons[J]. Acta Physico-Chimica Sinica, 2013, 29(08): 1648-1654. doi: 10.3866/PKU.WHXB201305211 shu

扶手椅型二硫化钼纳米带的电子结构与边缘修饰

基金项目:
国家自然科学基金(51272291) (51272291)

湖南省自然科学基金(11JJ4001) (11JJ4001)

中国博士后科学基金(2012M511399) (2012M511399)

湖南省科技计划( 2012RS4009) ( 2012RS4009)

中南大学博士后科学基金(201202025)资助项目 (201202025)

摘要:

采用基于密度泛函理论的第一性原理计算方法, 研究了扶手椅型二硫化钼纳米带的几何构型与电子结构, 发现其稳定性与电子性质敏感地依赖于边缘修饰. 随着边缘修饰的H原子数增加, 纳米带变得更加稳定, 并在间接带隙半导体、半金属和直接带隙半导体之间转变. 纳米带的能带结构和电子态密度显示, 其费米能级附近的能带主要由边缘态贡献. 当二硫化钼纳米带两边用不同数目的H原子修饰时, 纳米带同时具有由这两种修饰引起的边缘态并且两种边缘态的相互影响很小. 研究了三类纳米带带隙与宽度的关系, 对于每个原胞修饰0个或8个H原子的纳米带, 带隙随宽度以3为周期振荡变化; 而对于每个原胞修饰4个H原子的纳米带, 带隙振荡不再具有周期并且振荡幅度变小.

关键词:

English

Electronic Structure and Edge Modification of Armchair MoS₂ Nanoribbons

1.
1 School of Physics and Electronics, Central South University, Changsha 410083, P. R. China;
2 Powder Metallurgy Research Institute, and State Key Laboratory of Powder Metallurgy, Changsha 410083, P. R. China
Received Date: 02 January 2013
Available Online: 09 July 2013
Fund Project:
国家自然科学基金(51272291)

湖南省自然科学基金(11JJ4001)

中国博士后科学基金(2012M511399)

湖南省科技计划( 2012RS4009)

中南大学博士后科学基金(201202025)资助项目

Abstract:

The geometries and electronic properties of armchair MoS₂ nanoribbons were investigated by the first-principles method based on density functional theory. It was found that the stability and electronic properties of armchair MoS₂ nanoribbons sensitively depend on edge modification. Increasing the number of hydrogen atoms on the edge caused the nanoribbons to become more stable and transition between indirect-gap semiconductor, semi-metal and direct-gap semiconductor. The band structure and densities of states of the nanoribbons indicated that low energy bands contributed to edge states. Different hydrogen adsorption patterns on each edge induce two kinds of edge state on the nanoribbons and these two kinds of edge state have little effect on each other. The relationships between the bandgap and width of three types of nanoribbons were studied. Nanoribbons terminated with zero or eight hydrogen atoms in each unit cell have a bandgap that oscillates with width in a period of three, while the bandgap changes nonperiodically in those terminated with four hydrogen atoms.

Key words:

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1.
沈阳化工大学材料科学与工程学院沈阳 110142

扶手椅型二硫化钼纳米带的电子结构与边缘修饰

English

Electronic Structure and Edge Modification of Armchair MoS₂ Nanoribbons

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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通讯作者: 陈斌, bchen63@163.com

中国化学会秘书处

扶手椅型二硫化钼纳米带的电子结构与边缘修饰

English

Electronic Structure and Edge Modification of Armchair MoS2 Nanoribbons

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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中国化学会秘书处

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