类石墨烯β-CuN3电子结构和光学性质的计算预测

Computational prediction of the electronic structure and optical properties of graphene-like β-CuN3.

作者信息

Zhang Xu, Zhao Xudong, Jing Yu, Wu Dihua, Zhou Zhen

机构信息

Key Laboratory of Advanced Energy Materials Chemistry (Ministry of Education), Computational Centre for Molecular Science, Institute of New Energy Material Chemistry, Collaborative Innovation Center of Chemical Science and Engineering (Tianjin), School of Materials Science and Engineering, National Institute for Advanced Materials, Nankai University, Tianjin 300350, China.

出版信息

Phys Chem Chem Phys. 2015 Dec 21;17(47):31872-6. doi: 10.1039/c5cp06208j. Epub 2015 Nov 16.

DOI:10.1039/c5cp06208j

PMID:26568356

Abstract

Recently, a new polymorph of the highly energetic phase β-CuN3 has been synthesized. By hybrid density functional computations, we investigated the structural, electronic and optical properties of β-CuN3 bulk and layers. Due to the quantum confinement effect, the band gap of the monolayer (2.39 eV) is larger than that of the bulk (2.23 eV). The layer number affects the configuration and the band gap. β-CuN3 shows both ionic and covalent characters, and could be stable in the infrared and visible spectrum and would decompose under ultraviolet light. The results imply that bulk β-CuN3 could be used as an energetic material.

摘要

最近，合成了高能相β-CuN3的一种新多晶型物。通过混合密度泛函计算，我们研究了β-CuN3块体和层的结构、电子和光学性质。由于量子限制效应，单层β-CuN3的带隙（2.39电子伏特）大于块体的带隙（2.23电子伏特）。层数影响构型和带隙。β-CuN3兼具离子性和共价性，在红外和可见光谱中可能稳定，在紫外光下会分解。结果表明，块状β-CuN3可用作含能材料。