氧化石墨烯纳米带能带结构和态密度的第一性原理研究

王伟华; 卜祥天

doi:10.3788/fgxb20173812.1617

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氧化石墨烯纳米带能带结构和态密度的第一性原理研究

材料合成及性能 | 更新时间：2020-08-12

- 氧化石墨烯纳米带能带结构和态密度的第一性原理研究
- Energy Band Structure and Density of States of Graphene Oxide Nanoribbons:The First Principle Calculations
- 发光学报 2017年38卷第12期页码：1617-1621
- 作者机构：
  
  内蒙古民族大学物理与电子信息学院,内蒙古通辽,028000
- 作者简介：
- 基金信息：
  
  国家自然科学基金（11464034）();内蒙古自治区自然科学基金（2016BS0107）();内蒙古民族大学科学研究项目（NMDGP1718）资助()
- DOI：10.3788/fgxb20173812.1617
  中图分类号： O472.4;TB321
- 纸质出版日期：2017-12-5，
  
  收稿日期：2017-8-15，
  
  修回日期：2017-9-30，
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王伟华, 卜祥天,. 氧化石墨烯纳米带能带结构和态密度的第一性原理研究[J]. 发光学报, 2017,38(12): 1617-1621

WANG Wei-hua, BU Xiang-tian,. Energy Band Structure and Density of States of Graphene Oxide Nanoribbons:The First Principle Calculations[J]. Chinese Journal of Luminescence, 2017,38(12): 1617-1621
王伟华, 卜祥天,. 氧化石墨烯纳米带能带结构和态密度的第一性原理研究[J]. 发光学报, 2017,38(12): 1617-1621 DOI： 10.3788/fgxb20173812.1617.

WANG Wei-hua, BU Xiang-tian,. Energy Band Structure and Density of States of Graphene Oxide Nanoribbons:The First Principle Calculations[J]. Chinese Journal of Luminescence, 2017,38(12): 1617-1621 DOI： 10.3788/fgxb20173812.1617.

摘要

基于密度泛函理论，采用第一性原理方法，计算了氧化石墨烯纳米带的电荷密度、能带结构和分波态密度。结果表明，石墨烯纳米带被氧化后，转变为间接带隙半导体，带隙值为0.375 eV。电荷差分密度表明，从C原子和H原子到O原子之间有电荷的转移。分波态密度显示，在导带和价带中C-2s、2p，O-2p，H-1s电子态之间存在强烈的杂化效应。在费米能级附近，O-2p态电子局域效应的贡献明显，对于改善氧化石墨烯纳米带的半导体发光效应起到了主要作用。

Abstract

The charge density

energy band structure

density of states and project density of states of graphene oxide nanoribbons were investigated using the first principle calculations based on density functional theory. The results indicate that the graphene oxide nanoribbons are an indirect band gap semiconductor with an energy gap of 0.375 eV. The charge density is transferred among C

O and H atoms. The project density of states show that the localization and hybridization between C-2s

O-2p

H-1s electronic states are induced in the conduction band and valence band. The localization is induced by O-2p electronic states at Fermi level. It plays a major role in improving the semiconductor luminescence effect of graphene oxide nanoribbons.

关键词

氧化石墨烯纳米带能带分波态密度第一性原理

Keywords

graphene oxide nanoribbonsenergy bandproject density of statesfirst principle calculations

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硼烯纳米带能带结构和态密度的第一性原理研究