摘要双层石墨烯独特的电子能带结构所表现的性质在纳米电子学有着良好的前景。双层石墨烯的研究重点在于如何找到合适的方式来打开石墨烯的能带结构，从而为电子器件应用提供实际可行的方法。近年来，研究人员先后研究了双层石墨烯的电子结构的物理机制，而对于外界电场对电子能带的调控仍然需要更加深入的研究。本课题采用了第一性原理的密度泛函理论，主要研究了双层石墨烯的电子结构，并通过电场以及层间距等外界调控对双层石墨烯电子能带的计算，发现了双层石墨烯的电子结构随电场调控而变化的规律。67115

毕业论文关键词：双层石墨烯、第一性原理、密度泛函理论、电子能带结构

毕业设计说明书（论文）外文摘要

Title  Electronic Structure properties of Bilayer graphene

Abstract

Bilayer graphene's unique electronic band structure exhibits properties in nanoelectronics has good prospects. Bilayer graphene research focuses on how to find the right way to modify the electronic structure of graphene electron transfer speeds and thereby improving the performance of electronic devices. In recent years, researchers have studied the electronic structure of bilayer graphene physical mechanisms, and for the electric field and the layer spacing effects on the electronic band still needs further research. This topic using first-principles density functional theory, mainly studied the electronic structure of bilayer graphene, and through the electric field and the interlayer spacing and other external regulation on bilayer graphene electron energy band calculations and found that the bilayer graphene electronic structure with the electronic structure and regulation of the variation of the electric field.

Keywords: bilayer graphene, first-principle,density functional theory , electronic band structure

目   次

1 绪论 1

1.1 引言 1

1.2 石墨烯的几何结构 2

1.2.1石墨烯的几何结构 2

1.2.2双层石墨烯的几何结构 3

1.3石墨烯的能带结构 4

1.3.1石墨烯的能带结构 4

1.3.2双层石墨烯的能带结构 5

1.5 本课题研究的内容 7

2 理论方法简介 9

2.1 第一性原理 9

2.2 密度泛函理论 10

2.2.1 密度泛函理论 10

2.2.2 交换相关能量泛函 11

2.2.2.1 局域自旋密度近似（LSDA） 11

2.2.2.2 广义梯度近似（GGA） 12

2.3 密度泛函理论的优势和应用 12

2.4 软件包简介 13

3对 堆栈的双层石墨烯电子能带的研究 15

3.1 研究背景 15

3.2 计算细节 15

3.3 几何结构及优化过程 17

3.4电场调控下的带隙变化 18

3.5 对比AB堆栈结构的带隙变化 22

结论 23

致谢