石墨烯及石墨烯/氮化硼的电子结构特性研究

摘要/Abstract

摘要： 化学气相沉积法生长的单层石墨烯具有卓越的力学、热学和电学特性,成为新一代纳米器件的首选材料。对石墨烯电子特性的理论研究有利于推动纳米器件的发展与应用。本文基于密度泛函理论与非平衡格林函数相结合的方法,系统地研究了石墨烯及石墨烯/氮化硼的电子结构特性。结果表明,在高对称K点,带隙为零。在50~400 K范围内,由于费米面的电声子散射作用,单层石墨烯的迁移率随着温度增加呈现显著下降趋势。此外,通过对不同层间距的石墨烯/氮化硼结构的能带、态密度、电子密度等特性分析,发现随着层间距增加,能带间隙减小,导带与价带间的能量差减小。随着原子个数的增加,石墨烯/氮化硼超胞结构与原胞结构的带隙开度变化规律一致,这对石墨烯基器件的结构设计具有一定的指导意义。

关键词: 石墨烯, 氮化硼, 密度泛函理论, 化学气相沉积, 迁移率, 层间耦合, 电子结构, 二维材料

Abstract: Graphene grown by chemical vapor deposition has excellent mechanical, thermal and electrical properties, and has become the preferred material for a new generation of nanodevices. Theoretical research on the electronic properties of graphene will prompt the development and application of nanodevices. Based on the combination of density functional theory and non-equilibrium Green's function, the electronic structure characteristics of graphene and graphene/boron nitride with AA vertical stack structures were studied systematically in this paper. The results show that the band gap is zero at the high symmetry K point. In the range of 50 K to 400 K, the mobility of graphene decreases significantly with increasing temperature due to the electron-phonon interaction on Fermi surface. In addition, the characteristic analysis of energy band structures,density of states and electron density of graphene/boron nitride with different interlamellar space indicates that with the increase of layer spacing, the energy band gap decreases, and the energy difference between the conduction band and the valence band decreases. And increasing the number of atoms, the regularity of the change of the band gap opening between supercell and protocell structure of graphene/boron nitride is consistent, this can serve an guideline for the structural design of graphene-based devices.

Key words: graphene, BN, DFT, chemical vapor deposition, mobility, interlayer coupling, electronic structure, two dimensional material

中图分类号:

齐越, 王俊强, 朱泽华, 武晨阳, 李孟委. 石墨烯及石墨烯/氮化硼的电子结构特性研究[J]. 人工晶体学报, 2022, 51(4): 620-627.

QI Yue, WANG Junqiang, ZHU Zehua, WU Chenyang, LI Mengwei. Electronic Structure Properties of Graphene and Graphene/Boron Nitride[J]. JOURNAL OF SYNTHETIC CRYSTALS, 2022, 51(4): 620-627.

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