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

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: 17 December 2013
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) (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)

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.
- Poly(vinyldene fluoride),
- Electronic structure,
- Optical property,
- First-principles
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