摘要
基于密度泛函理论的第一性原理研究了高压下富氮含能材料(双3,4,5-三氨基-1,2,4-三唑)-5,5′-偶氮四唑(G_(2)ZT)的几何结构、电子结构和光学性质。结果表明,在考虑范德瓦尔斯色散修正和密度泛函色散修正的情况下,分子晶体结构数据与实验结果的相对误差均在3%以内。Hirshfeld表面分析结果表明,随着压强增大,分子间氢键的相互作用减弱。G_(2)ZT晶体在零压下的能带带隙为2.03 eV,是一种p型半导体。随着压强增大,带隙变窄,吸收系数可达到3.0×10^(6)cm^(−1)。研究结果为进一步分析高压下G_(2)ZT晶体的特征提供了理论参考。
Geometric structure,electronic structure and optical properties of nitrogen-rich energetic materials(bis 3,4,5-triamino-1,2,4-triazole)-5,5′-azotetrazole(G_(2)ZT)at high pressures are investigated using first-principles based on density functional theory.The calculated results obtained by using vdW-DF2 and PBE-D2 methods show that the crystal structure data fit well with the experimental results,and the error rates are all within 3%.Hirshfeld surface analyses indicate that interactions of the inter-molecular hydrogen bond are weaken with the increasing pressure.G_(2)ZT crystal possesses a band gap of 2.03 eV at zero pressure,and it is a p-type semiconductor.As the pressure increases,the band gap becomes narrower and the absorption coefficient can approach 3.0×10^(6)cm^(−1).These results provide a theoretical reference for further analysis of G_(2)ZT crystal’s characteristics under high pressure.
作者
李佐
刘云
廖大麟
成丽红
LI Zuo;LIU Yun;LIAO Dalin;CHENG Lihong(School of Science,Guizhou University of Engineering Science,Bijie 551700,Guizhou,China)
出处
《高压物理学报》
CAS
CSCD
北大核心
2022年第4期13-23,共11页
Chinese Journal of High Pressure Physics
基金
贵州省科技计划项目([2020]1Y023)
贵州省教育厅青年科技人才成长项目(KY[2018]398)。
关键词
G_(2)ZT晶体
高压
电子结构
光学性质
G_(2)ZT crystal
high pressure
electronic structure
optical properties
