物理化学学报 >> 2014, Vol. 30 >> Issue (2): 281-288.doi: 10.3866/PKU.WHXB201312171

理论与计算化学 上一篇    下一篇

聚偏二氟乙烯晶体的电子结构和光学性质

程和平1,2, 陈光华1, 覃睿1, 但加坤1, 黄智蒙1, 彭辉3, 陈图南1,4, 雷江波1   

  1. 1 中国工程物理研究院流体物理研究所, 四川绵阳621900;
    2 黄山学院机电与信息工程学院应用物理研究所, 安徽黄山245041;
    3 北京理工大学爆炸科学技术国家重点实验室, 北京100081;
    4 第三军医大学西南医院神经外科研究所, 重庆400038
  • 收稿日期:2013-09-11 修回日期:2013-12-17 发布日期:2014-01-23
  • 通讯作者: 程和平， 陈图南 E-mail:tunxi72@126.com；ctn_666@sina.com
  • 基金资助:

    国家自然科学基金(11272298，11204281)，国家自然科学基金委员会-中国工程物理研究院联合基金(U1230128)和中国工程物理研究院科学技术发展基金(2013B0102003)资助项目

Electronic Structures and Optical Properties of Poly(vinylidene fluoride) Crystals

CHENG He-Ping1,2, CHEN Guang-Hua1, QIN Rui1, DAN Jia-Kun1, HUANG Zhi-Meng1, PENG Hui3, CHEN Tu-Nan1,4, LEI Jiang-Bo1   

  1. 1 Institute of Fluid Physics, China Academy of Engineering Physics, Miangyang 621900, Sichuan Province, P. R. China;
    2 Institute of Applied Physics, School of Mechatronics and Information Engineering, Huangshan University, Huangshan 245041, Anhui Province, P. R. China;
    3 State Key Laboratory of Explosion and Technology, Beijing Institute of Technology, Beijing 100081, P. R. China;
    4 Institute of Neurosurgery, Southwest Hospital, Third Military Medical University, Chongqing 400038, P. R. China
  • Received:2013-09-11 Revised:2013-12-17 Published:2014-01-23
  • Contact: CHENG He-Ping, CHEN Tu-Nan E-mail:tunxi72@126.com；ctn_666@sina.com
  • Supported by:

    The project was supported by the National Natural Science Foundation of China (11272298, 11204281), Joint Foundation of the National Natural Science Foundation of China and the China Academy of Engineering Physics (U1230128), and Science and Technology Development Foundation of CAEP, China (2013B0102003).

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摘要：

利用含Tkatchenko-Scheffler(TS)色散修正的密度泛函理论的第一性原理方法对九种聚偏二氟乙烯(PVDF)晶相的电子结构和光学性质进行了计算. 结果表明，PVDF晶体作为一种绝缘体，能带具有密集且平直等特征，其带隙值在6.05-7.34 eV之间，且和实验值接近. 价带主要是F原子的2s和2p态起主要贡献，导带主要由C原子的2p态和H原子的1s态共同参与构成. 在0-35 eV光子能量范围内，介电函数、吸收率、反射率和折射率等光学性质发生变化主要在深紫外区域. 根据介电函数等光学参数的谱特点，可以将九种PVDF的晶相划分为{Ⅰp}，{Ⅱpu}，{Ⅱau，Ⅱad，Ⅱpd，Ⅲpu}，{Ⅲau，Ⅲad，Ⅲpd}等四类，每一类都具有相似的光学参数特点.

关键词: 聚偏二氟乙烯, 电子结构, 光学性质, 第一性原理

Abstract:

The electronic structures and optical properties of the nine poly(vinyldene fluoride) (PVDF) crystalline forms are calculated by the first-principles method based on density functional theory with inclusion of the Tkatchenko-Scheffler (TS) dispersion corrections. The nine crystalline forms of PVDF are insulators with band gap energies from6.05-7.34 eVat zero pressure and zero temperature. The calculated results of the band gap energy of the Ⅰp (β) and Ⅱad crystalline forms are close to other experimental data or calculated results. The energy bands of PVDF crystals are dense and straight. The valence bands consist mainly of F-2s and F-2p states and the conduction bands are dominated by C-2p and H-1s states. In the 0-35 eV photon energy range, the optical properties, such as dielectric function, absorption, reflectivity and refractive index, primarily change in the deep ultraviolet region in our calculations. According to the spectra features (spectral range, peaks, etc.) of the optical properties, the nine crystalline forms of PVDF can be divided into four categories: {Ⅰp}, {Ⅱpu}, {Ⅱau, Ⅱad, Ⅱpd, Ⅲpu}, {Ⅲau, Ⅲad, Ⅲpd}. The crystalline forms in each category have similar spectra features.

Key words: Poly(vinyldene fluoride), Electronic structure, Optical property, First-principles