原子与分子物理学报2012，Vol.29Issue(6)：965-969,5.DOI:10.3969/j.issn.1000-0364.2012.06.005
光功能导向的SiNN分子电致发光特性研究
The electroluminescence properties of the light function-oriented diazasilene(SiNN)molecule
摘要
Abstract
This work adopts the density functional B3P86/cc-PVTZ method to optimize the ground state structure and the time dependent density functional theory TDDFT/cc-PVTZ to study the absorption spectra, excitation energies and oscillator strength of diazasilene molecule SiNN under different external electric fields. The results show that the absorption spectra, excitation energies and oscillator strengths of SiNN molecule are affected strongly by the external electric fields. The important results are that the SiNN molecule has a violet light absorption spectrum about 376～401 nm region under a certain external electric fields. Also, the luminescence mechanism of visible light for SiNN molecule is investigated. It is fond that the calculated emission spectra located in visible light region are in good agreement with experimental data.关键词
电致发光/激发特性/含时密度泛函理论/SiNNKey words
electroluminescence/excited property/TDDFT/SiNN分类
数理科学引用本文复制引用
徐国亮,谢会香,贾光瑞,王克栋,朱遵略,张现周,刘玉芳,孙金锋,朱正和..光功能导向的SiNN分子电致发光特性研究[J].原子与分子物理学报,2012,29(6):965-969,5.基金项目
河南省基础与前沿技术研究计划项目(122300410109) （122300410109）
河南省高等学校青年骨干教师资助计划(2009GGJS-044) （2009GGJS-044）
河南省教育厅自然科学研究计划(2010A140006) （2010A140006）
河南师范大学国家级科研项目培育基金(2010PL02) （2010PL02）
