薁缺陷对螺旋石墨烯纳米带二阶非线性光学性质调制的理论研究
首发时间:2020-04-09
摘要:本文通过理论模拟来寻找具有良好非线性光学响应的非线性光学材料。由于螺旋石墨烯纳米带具有独特的螺旋性、特有手性和石墨烯的一些优良属性,再通过薁缺陷的引入来改变螺旋石墨烯纳米带(HGN)的中心对称性,使薁缺陷型螺旋石墨烯纳米带有望成为一种具有良好非线性光学响应的非线性光学材料。通过ZINDO-SOS方法得到了动力学稳定性较好且第一超极化率大的AHGN-a结构,如十二单元长度下的第一超极化率为1616.46×10-30esu(5.57×10-30esu/heavy-atom),并找出了薁缺陷的排列方式是决定分子第一超极化率的主要因素,而掺杂数量也有着不可忽视的作用。另外通过电子光谱、前线分子轨道等手段对AHGN-a的第一超极化率的成因进行了详细讨论,预测了其在不同外场下的二阶非线性光学响应过程,并利用二维二阶非线性光学谱图进行了表征。
关键词: 第一超极化率 薁缺陷 螺旋石墨烯纳米带 二维二阶非线性光学谱图
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Theoretical Study on Modulation of Second-order Nonlinear Optical Properties of Spiral Graphene Nanoribbons by Azulene Defects
Abstract:This paper uses theoretical simulation to find nonlinear optical materials with good nonlinear optical response. Because the spiral graphene nanoribbons have unique helicity, unique chirality, and some excellent properties of graphene, the central symmetry of the spiral graphene nanoribbons (HGN) is changed by the introduction of azulene defects. It is expected to be a nonlinear optical material with good nonlinear optical response. The AHGN-a structure with good kinetic stability and high first hyperpolarizability was obtained by the ZINDO-SOS method. For example, the first hyperpolarizability at the length of twelve unit is 1616.46×10-30esu (5.57×10-30esu /heavy-atom) and finding out the arrangement of azulene defects is the main factor determining the first hyperpolarizability, and the amount of doping also plays a role that cannot be ignored. In addition, the causes of the first hyperpolarizability of AHGN-a were discussed in detail by means of electronic spectroscopy, frontier molecular orbitals, and so on. The second-order nonlinear optical response process of AHGN-a in different external fields is predicted and characterized by two-dimensional second order nonlinear optical spectrum.
Keywords: First hyperpolarizability azulene defects spiral graphene nanoribbons two-dimensional second order nonlinear optical spectrum
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薁缺陷对螺旋石墨烯纳米带二阶非线性光学性质调制的理论研究
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