碱金属掺杂氮化碳的结构及非线性光学性质  

Structures and nonlinear optical properties of alkali-doped carbon nitride

作　　者：侯娜 杜芳月 HOU Na;DU Fang-yue(Department of Chemistry,Modern College of Humanities and Science of Shanxi Normal University,Linfen 041000,China;School of Chemistry and Materials Science,Shanxi Normal University,Linfen 041004,China)

机构地区：[1]山西师范大学现代文理学院化学系,山西临汾041000 [2]山西师范大学化学与材料科学学院,山西临汾041004

出　　处：《分子科学学报》2020年第5期434-440,I0006,共8页Journal of Molecular Science

基　　金：山西省高等学校科技创新项目(201804016);山西省青年科技研究基金资助项目(201801D221066)。

摘　　要：采用密度泛函理论(DFT)方法研究了碱金属掺杂氮化碳体系M@C9N12H6 (M=Li, Na和K)的结构和非线性光学性质. CAM-B3LYP泛函计算表明掺杂碱金属能显著提高掺杂体系的非线性光学(NLO)响应,这些掺杂体系的第一超极化率(β0)值随着碱金属原子序数的增大而减小.其中Li@C9N12H6分子具有最大的β0值(5.30×10^-49 C^3·m^3·J^-2),约为C9N12H6分子(1.50×10^-51 C^3·m^3·J^-2)的344倍.此外,这些掺杂分子的吸收光谱显示它们在深紫外区是透明的,可用作深紫外NLO材料候选者.The geometrical structures and nonlinear optical(NLO) properties of alkali-doped carbon nitride, M@C9N12H6(M=Li, Na and K), were investigated with the density functional theory(DFT) method. CAM-B3 LYP functional calculations show that the alkali metal doping can significantly enhance the nonlinear optical response of the doped systems. In addition, the first hyperpolarizability(β0) of the doped system decreases with increase of atomic number of the alkali metal atom. The Li@C9N12H6 has the largest β0 value of 5.30×10^-49 C^3·m^3·J^-2, which is about 344 times as large as that of the C9N12H6 molecule(1.50×10^-51 C^3·m^3·J^-2). They have a deep ultraviolet(UV) transparent region in wavelength below 200 nm. Thus, these alkali-doped molecules could be used as new deep UV NLO materials.

关 键 词：密度泛函理论 第一超极化率 氮化碳 掺杂效应 

分 类 号：O641[理学—物理化学]