聚偏二氟乙烯晶体的电子结构和光学性质

引用本文: 程和平, 陈光华, 覃睿, 但加坤, 黄智蒙, 彭辉, 陈图南, 雷江波. 聚偏二氟乙烯晶体的电子结构和光学性质[J]. 物理化学学报, 2014, 30(2): 281-288. doi: 10.3866/PKU.WHXB201312171 shu

Citation: CHENG He-Ping, CHEN Guang-Hua, QIN Rui, DAN Jia-Kun, HUANG Zhi-Meng, PENG Hui, CHEN Tu-Nan, LEI Jiang-Bo. Electronic Structures and Optical Properties of Poly(vinylidene fluoride) Crystals[J]. Acta Physico-Chimica Sinica, 2014, 30(2): 281-288. doi: 10.3866/PKU.WHXB201312171 shu

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,

基金项目:
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) (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)

中国工程物理研究院科学技术发展基金(2013B0102003)资助项目 (2013B0102003)

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{Ⅰ_p}，{Ⅱ_pu}，{Ⅱ_au，Ⅱ_ad，Ⅱ_pd，Ⅲ_pu}，{Ⅲ_au，Ⅲ_ad，Ⅲ_pd}等四类，每一类都具有相似的光学参数特点.

关键词:

English

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

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 Date: 11 September 2013
Available Online: 23 January 2014
Fund Project:
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)

中国工程物理研究院科学技术发展基金(2013B0102003)资助项目

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 Ⅰ_p (β) and Ⅱ_ad 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 cate ries: {Ⅰ_p}, {Ⅱ_pu}, {Ⅱ_au, Ⅱ_ad, Ⅱ_pd, Ⅲ_pu}, {Ⅲ_au, Ⅲ_ad, Ⅲ_pd}. The crystalline forms in each cate ry have similar spectra features.

Key words:

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1.
沈阳化工大学材料科学与工程学院沈阳 110142

聚偏二氟乙烯晶体的电子结构和光学性质

English

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

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通讯作者: 陈斌, bchen63@163.com

中国化学会秘书处

聚偏二氟乙烯晶体的电子结构和光学性质

English

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

CCS Chemistry：嵌段共聚物自组装成 “三明治”二维有机材料，实现纳米级压力传感功能

CCS Chemistry：颜徐州、鲍哲南： 你的皮肤可能是一片SPMs

CCS Chemistry：工作高效不疲劳，只须让催化剂动起来

CCS Chemistry：静电组装导向聚合- 聚电解质纳米凝胶量化制备新策略

CCS Chemistry：金黄色葡萄球菌醛基脱氢酶是如何识别特异性底物的？

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