扶手椅型缺陷硫化钼纳米带电子性质的第一性原理计算

引用本文: 邵妍, 欧阳方平, 彭盛霖, 刘琦, 贾治安, 邹慧. 扶手椅型缺陷硫化钼纳米带电子性质的第一性原理计算[J]. 物理化学学报, 2015, 31(11): 2083-2090. doi: 10.3866/PKU.WHXB201510132 shu

Citation: SHAO Yan, OUYANG Fang-Ping, PENG Sheng-Lin, LIU Qi, JIA Zhi-An, ZOU Hui. First-Principles Calculations of Electronic Properties of Defective Armchair MoS₂ Nanoribbons[J]. Acta Physico-Chimica Sinica, 2015, 31(11): 2083-2090. doi: 10.3866/PKU.WHXB201510132 shu

扶手椅型缺陷硫化钼纳米带电子性质的第一性原理计算

邵妍 ^1, ,
欧阳方平 ^{1,2,
,} ,
彭盛霖 ^2, ,
刘琦 ^1, ,
贾治安 ^1, ,
邹慧 ^{1,
,}

1.
1 中南大学物理与电子学院, 先进材料超微结构与超快过程研究所, 长沙 410083;
2.
2 中南大学粉末冶金研究院, 粉末冶金国家重点实验室, 长沙 410083

通讯作者: 欧阳方平, 邹慧; 欧阳方平, 邹慧

基金项目:
国家自然科学基金(51272291, 21103232, 11104356) (51272291, 21103232, 11104356)

湖南省杰出青年科学基金项目(2015JJ1020) (2015JJ1020)

粉末冶金国家重点实验室科研课题重点项目(2014091907) (2014091907)

中南大学教师研究基金(2013JSJJ022)资助项目 (2013JSJJ022)

摘要: 基于密度泛函理论的第一性原理计算, 研究了含空位缺陷的扶手椅型二硫化钼纳米带的电子性质. 发现缺陷会导致纳米带结构稳定性降低, 单空位钼缺陷和三空位缺陷使得纳米带从半导体变成金属性, 而单空位硫缺陷和两种双空位缺陷仅减小纳米带的带隙; 电子态密度和能带的本征态表明缺陷纳米带费米能级附近的杂质态主要是缺陷态的贡献. 研究了四类半导体性质的纳米带带隙与宽度的关系, 对于完整的纳米带, 带隙随宽度以3为周期振荡变化; 而引入空位缺陷后, 纳米带的带隙振荡不再具有周期且振荡幅度变小. 同时发现, 当缺陷的浓度变小后, 缺陷仅使纳米带的带隙减小, 不会使其变为金属性. 这些结果有望打开其在新型纳电子器件中的应用潜能.

关键词:

English

First-Principles Calculations of Electronic Properties of Defective Armchair MoS₂ Nanoribbons

SHAO Yan ^1, ,
OUYANG Fang-Ping ^{1,2,
,} ,
PENG Sheng-Lin ^2, ,
LIU Qi ^1, ,
JIA Zhi-An ^1, ,
ZOU Hui ^{1,
,}

1.
1 Institute of Super-microstructure and Ultrafast Process in Advanced Materials, School of Physics and Electronics, Central South University, Changsha 410083, P. R. China;
2.
2 Powder Metallurgy Research Institute, State Key Laboratory of Powder Metallurgy, Central South University, Changsha 410083, P. R. China

Corresponding author: 欧阳方平, 邹慧; 欧阳方平, 邹慧

Received Date: 07 May 2015
Fund Project:
国家自然科学基金(51272291, 21103232, 11104356)

湖南省杰出青年科学基金项目(2015JJ1020)

粉末冶金国家重点实验室科研课题重点项目(2014091907)

中南大学教师研究基金(2013JSJJ022)资助项目

Abstract: We investigated the electronic properties of armchair MoS₂ nanoribbons with vacancy defects using a first-principles method based on density functional theory. It was found that defects reduced the stability of armchair MoS₂ nanoribbons. Mo vacancies and MoS₂ triple vacancies can both change the band structures of nanoribbons from semiconductor to metallic, whereas S vacancies, 2S divacancies, and MoS divacancies only decrease the bandgap. The densities of states and eigenstates of the nanoribbons indicated that impurity bands near the Fermi level basically contributed to the defect states. The relationships between the bandgap and width of four types of semiconducting nanoribbons were simulated. Nanoribbons with no defects have a bandgap that oscillates with width in a period of three, but the bandgap changes nonperiodically for nanoribbons with S vacancies, 2S divacancies, and MoS divacancies. We also found that when the concentration of defects decreased, the vacancy defects did not destroy the nanoribbon semiconducting behavior but only decreased the bandgap. These results open up possibilities for MoS₂ nanoribbon applications in novel nanoelectronic devices.

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

扶手椅型缺陷硫化钼纳米带电子性质的第一性原理计算

通讯作者: 欧阳方平, 邹慧; 欧阳方平, 邹慧

English

First-Principles Calculations of Electronic Properties of Defective Armchair MoS₂ Nanoribbons

Corresponding author: 欧阳方平, 邹慧; 欧阳方平, 邹慧

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

扶手椅型缺陷硫化钼纳米带电子性质的第一性原理计算

通讯作者: 欧阳方平, 邹慧; 欧阳方平, 邹慧

English

First-Principles Calculations of Electronic Properties of Defective Armchair MoS2 Nanoribbons

Corresponding author: 欧阳方平, 邹慧; 欧阳方平, 邹慧

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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