平面的
拉曼光谱
单层
拉曼散射
散射
材料科学
带隙
双层
谱线
凝聚态物理
分子物理学
光电子学
化学
光学
物理
纳米技术
计算机科学
生物化学
计算机图形学(图像)
膜
天文
作者
Yanbo Dong,Enling Li,Zhen Cui,Yang Shen,Deming Ma,Fangping Wang,Zhihao Yuan,Kunqi Yang
出处
期刊:Vacuum
[Elsevier]
日期:2023-04-01
卷期号:210: 111861-111861
被引量:10
标识
DOI:10.1016/j.vacuum.2023.111861
摘要
The electronic structure, charge transfer, and photon scattering of the buckled and planar few-layer two-dimensional (2D) GaN are investigated based on the first-principles calculations. The calculated results show that the H passivated monolayer, bilayer, and trilayer buckled GaN are with direct band gap (4.51 eV, 2.47 eV, and 1.92 eV) which decrease as the number of atomic layers increases. The monolayer, bilayer, and trilayer planar GaN are with indirect band gap (3.41 eV, 3.36 eV, and 3.18 eV) which limited change as the number of atomic layers increases. The charge transfer occurs between the atoms in adjacent layers due to polarization in the three buckled structures, and the charge transfer occurs between the atoms within the layers since there is no polarization in the three planar structures. The lattice vibration modes are affected by the symmetry and the interaction between the atomic layers. The peak positions in the Raman spectra of the buckled GaN and the corresponding planar GaN are different. The peak positions in the Raman spectra corresponding to the lattice vibration modes of the buckled GaN and the planar GaN are redshifted or blueshifted with the number of the atomic layers.
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