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

  • 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 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 cate ries: {Ⅰp}, {Ⅱpu}, {Ⅱau, Ⅱad, Ⅱpd, Ⅲpu}, {Ⅲau, Ⅲad, Ⅲpd}. The crystalline forms in each cate ry have similar spectra features.

  • 加载中
    1. [1]

      (1) Wood, K. A.; Cypcar, C.; Hedhli, L. J. Fluorine Chem. 2004,104, 63.

    2. [2]

      (2) Wang, Z. Y.; Fan, H. Q.; Su, K. H.;Wen, Z. Y. Polymer 2006,47, 7988. doi: 10.1016/j.polymer.2006.09.016

    3. [3]

      (3) Wang, Z. Y.; Fan, H. Q.; Su, K. H.;Wang, X.;Wen, Z. Y.Polymer 2007, 48, 3226. doi: 10.1016/j.polymer.2007.04.015

    4. [4]

      (4) Xiao, J. J. Studies on the Structures and Properties ofHeterocyclic Nitramine High Energy Compounds and RelatedMixtures. Ph.D. Dissertation, Nanjing University of Science andTechnology, Nanjing, 2004. [肖继军. 环杂硝胺高能化合物和相关混合体的结构-性能研究[D]. 南京: 南京理工大学,2004.]

    5. [5]

      (5) Nie, F. D.; Liu, J.; Li, J. S.; Huang, H.; Zhao, X. P.; Li, Y. S.;Fan, Z. Y. Acta Chim. Sin. 2006, 64, 2414. [聂福德, 刘健,李金山, 黄辉, 赵晓平, 李越生, 范仲勇, 化学学报, 2006, 64,2414.]

    6. [6]

      (6) Sato, T.; Ishikawa, H.; Ikeda, O. Appl. Optics 1982, 21, 3664.

    7. [7]

      (7) Sato, T.; Ishikawa, H.; Ikeda, O. Appl. Optics 1980, 19, 1430.

    8. [8]

      (8) Sato, T.; Ueda, Y.; Ikeda, O. Appl. Optics 1981, 20, 343.

    9. [9]

      (9) Abolhassani, M. D.; Hejazi, M.; Ahmadian, A.; Amjadi, A.Chin. Opt. Lett. 2005, 3, 593.

    10. [10]

      (10) Ishigure, T.; Aruga, Y.; Koike, Y. J. Lightwave Technol. 2007,25, 335. doi: 10.1109/JLT.2006.886666

    11. [11]

      (11) Hasegawa, R.; Takahashi, Y.; Chatani, Y.; Tadokoro, H. Polym. J. 1972, 3, 600. doi: 10.1295/polymj.3.600

    12. [12]

      (12) Takahashi, Y.; Matsubara, Y.; Tadokoro, H. Macromolecules1983, 16, 1588. doi: 10.1021/ma00244a007

    13. [13]

      (13) Takahashi, Y.; Tadokoro, H. Macromolecules 1980, 13, 1316.doi: 10.1021/ma60077a056

    14. [14]

      (14) Weinhold, S.; Litt, M. H.; Lando, J. B. Macromolecules 1983,13, 1178.

    15. [15]

      (15) Bachmann, M.; rdon,W. L.;Weinhold, S.; Lando, J. B.J. Appl. Phys. 1980, 51, 5095. doi: 10.1063/1.327425

    16. [16]

      (16) Doll,W.W.; Lando, J. B. J. Macromol. Sci. B 1970, 4, 309. doi: 10.1080/00222347008212505

    17. [17]

      (17) Karasawa, N.; ddard,W. A., III. Macromolecules 1992, 25,7268. doi: 10.1021/ma00052a031

    18. [18]

      (18) Pei, Y.; Zeng, X. C. J. Appl. Phys. 2011, 109, 093514. doi: 10.1063/1.3574653

    19. [19]

      (19) Tashiro, K.; Abe, Y.; Kobayashi, M. Ferroelectrics 1995, 171,281. doi: 10.1080/00150199508018440

    20. [20]

      (20) Li, J. C.;Wang, C. L.; Yang, K.;Wang, X. Y.; Zhao, M. L.;Zhang, J. L. Integ. Ferroelectr. 2006, 78, 27. doi: 10.1080/10584580600657054

    21. [21]

      (21) Su, H. B.; Strachan, A.; ddard,W. A., III. Phys. Rev. B 2004,70, 064101.

    22. [22]

      (22) Heo,W. J.; Kim,W. J.; Shin, Y. H.; Lee, E. K. Phys. Status Solidi-Rapid Res. Lett. 2012, 6, 217. doi: 10.1002/pssr.v6.5

    23. [23]

      (23) Duan, C. G.; Mei,W. N.; Yin,W. G.; Liu, J. J.; Hardy, J. R.; Bai,M. J.; Ducharme, S. J. Phys.: Condes. Matter 2003, 15, 3805.doi: 10.1088/0953-8984/15/22/314

    24. [24]

      (24) Indolia, A. P.; Gaur, M. S. J. Polym. Res. 2013, 20, 43. doi: 10.1007/s10965-012-0043-y

    25. [25]

      (25) Clark, S. J.; Segall, M. D.; Pickard, C. J.; Hasnip, P. J.; Probert,M. J.; Refson, K.; Payne, M. C. Z. Kristallogr. 2005, 220, 567.

    26. [26]

      (26) Pfrommer, B. G.; Cote, M.; Louie, S. G.; Cohen, M. L.J. Comput. Phys. 1997, 131, 133.

    27. [27]

      (27) Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996,77, 3865. doi: 10.1103/PhysRevLett.77.3865

    28. [28]

      (28) Tkatchenko, A.; Scheffler, M. Phys. Rev. Lett. 2009, 102,073005. doi: 10.1103/PhysRevLett.102.073005

    29. [29]

      (29) Monkhorst, H. J.; Pack, J. D. Phys. Rev. B 1976, 13, 5188. doi: 10.1103/PhysRevB.13.5188

    30. [30]

      (30) Huang, K. Solid Physics; Higher Education Press: Beijing,2002; p 439. [黄昆. 固体物理学. 北京: 高等教育出版社,2002: 439.]

    31. [31]

      (31) Lin, J. Q.; Ni, H. F.;Wang, C.; Lei, Q. Q. Acta Optica Sinica2010, 30, 3239. [林家齐, 倪海芳, 王晨, 雷清泉. 光学学报, 2010, 30, 3239.]

    32. [32]

      (32) Cheng, H. P.; Dan, J. K.; Huang, Z. M.; Peng, H.; Chen, G. H.Acta Phys. Sin. 2013, 62, 163102. [程和平, 但加坤, 黄智蒙,彭辉, 陈光华. 物理学报, 2013, 62, 163102.]

    33. [33]

      (33) Duan, C.; Mei,W. N.; Hardy, J. R.; Ducharme, S.; Choi, J.;Dowben, P. A. Europhys. Lett. 2003, 61, 81. doi: 10.1209/epl/i2003-00248-2

    34. [34]

      (34) Choi, J.; Dowben, P. A.; Pebley, S.; Bune, A. V.; Ducharme, S.;Fridkin, V. M.; Palto, S. P.; Petukhova, N. Phys. Rev. Lett. 1998,80, 1328. doi: 10.1103/PhysRevLett.80.1328

    35. [35]

      (35) Karasawa, N.; ddard,W. A., III. Macromolecules 1995, 28,6765. doi: 10.1021/ma00124a010

    36. [36]

      (36) Bicerano, J. Predictions of Polymer Properties; Marcel Dekker:New York, 2002; pp 324, 355.


  • 加载中
    1. [1]

      Zhenming Xu Mingbo Zheng Zhenhui Liu Duo Chen Qingsheng Liu . Experimental Design of Project-Driven Teaching in Computational Materials Science: First-Principles Calculations of the LiFePO4 Cathode Material for Lithium-Ion Batteries. University Chemistry, 2024, 39(4): 140-148. doi: 10.3866/PKU.DXHX202307022

    2. [2]

      Shenhao QIUQingquan XIAOHuazhu TANGQuan XIE . First-principles study on electronic structure, optical and magnetic properties of rare earth elements X (X=Sc, Y, La, Ce, Eu) doped with two-dimensional GaSe. Chinese Journal of Inorganic Chemistry, 2024, 40(11): 2250-2258. doi: 10.11862/CJIC.20240104

    3. [3]

      Xin XIONGQian CHENQuan XIE . First principles study of the photoelectric properties and magnetism of La and Yb doped AlN. Chinese Journal of Inorganic Chemistry, 2024, 40(8): 1519-1527. doi: 10.11862/CJIC.20240064

    4. [4]

      Hao XURuopeng LIPeixia YANGAnmin LIUJie BAI . Regulation mechanism of halogen axial coordination atoms on the oxygen reduction activity of Fe-N4 site: A density functional theory study. Chinese Journal of Inorganic Chemistry, 2025, 41(4): 695-701. doi: 10.11862/CJIC.20240302

    5. [5]

      Cheng PENGJianwei WEIYating CHENNan HUHui ZENG . First principles investigation about interference effects of electronic and optical properties of inorganic and lead-free perovskite Cs3Bi2X9 (X=Cl, Br, I). Chinese Journal of Inorganic Chemistry, 2024, 40(3): 555-560. doi: 10.11862/CJIC.20230282

    6. [6]

      Yaping Li Sai An Aiqing Cao Shilong Li Ming Lei . The Application of Molecular Simulation Software in Structural Chemistry Education: First-Principles Calculation of NiFe Layered Double Hydroxide. University Chemistry, 2025, 40(3): 160-170. doi: 10.12461/PKU.DXHX202405185

    7. [7]

      Dongheng WANGSi LIShuangquan ZANG . Construction of chiral alkynyl silver chains and modulation of chiral optical properties. Chinese Journal of Inorganic Chemistry, 2025, 41(1): 131-140. doi: 10.11862/CJIC.20240379

    8. [8]

      Peng ZHOUXiao CAIQingxiang MAXu LIU . Effects of Cu doping on the structure and optical properties of Au11(dppf)4Cl2 nanocluster. Chinese Journal of Inorganic Chemistry, 2024, 40(7): 1254-1260. doi: 10.11862/CJIC.20240047

    9. [9]

      Jin CHANG . Supercapacitor performance and first-principles calculation study of Co-doping Ni(OH)2. Chinese Journal of Inorganic Chemistry, 2024, 40(9): 1697-1707. doi: 10.11862/CJIC.20240108

    10. [10]

      Jia Zhou Huaying Zhong . Experimental Design of Computational Materials Science Combined with Machine Learning. University Chemistry, 2025, 40(3): 171-177. doi: 10.12461/PKU.DXHX202406004

    11. [11]

      Yi DINGPeiyu LIAOJianhua JIAMingliang TONG . Structure and photoluminescence modulation of silver(Ⅰ)-tetra(pyridin-4-yl)ethene metal-organic frameworks by substituted benzoates. Chinese Journal of Inorganic Chemistry, 2025, 41(1): 141-148. doi: 10.11862/CJIC.20240393

    12. [12]

      Yonghui ZHOURujun HUANGDongchao YAOAiwei ZHANGYuhang SUNZhujun CHENBaisong ZHUYouxuan ZHENG . Synthesis and photoelectric properties of fluorescence materials with electron donor-acceptor structures based on quinoxaline and pyridinopyrazine, carbazole, and diphenylamine derivatives. Chinese Journal of Inorganic Chemistry, 2024, 40(4): 701-712. doi: 10.11862/CJIC.20230373

    13. [13]

      Xiaoling LUOPintian ZOUXiaoyan WANGZheng LIUXiangfei KONGQun TANGSheng WANG . Synthesis, crystal structures, and properties of lanthanide metal-organic frameworks based on 2, 5-dibromoterephthalic acid ligand. Chinese Journal of Inorganic Chemistry, 2024, 40(6): 1143-1150. doi: 10.11862/CJIC.20230271

    14. [14]

      Xin MAYa SUNNa SUNQian KANGJiajia ZHANGRuitao ZHUXiaoli GAO . A Tb2 complex based on polydentate Schiff base: Crystal structure, fluorescence properties, and biological activity. Chinese Journal of Inorganic Chemistry, 2024, 40(7): 1347-1356. doi: 10.11862/CJIC.20230357

    15. [15]

      Zitong Chen Zipei Su Jiangfeng Qian . Aromatic Alkali Metal Reagents: Structures, Properties and Applications. University Chemistry, 2024, 39(8): 149-162. doi: 10.3866/PKU.DXHX202311054

    16. [16]

      Chengqian Mao Yanghan Chen Haotong Bai Junru Huang Junpeng Zhuang . Photodimerization of Styrylpyridinium Salt and Its Application in Silk Screen Printing. University Chemistry, 2024, 39(5): 354-362. doi: 10.3866/PKU.DXHX202312014

    17. [17]

      Jingwen Wang Minghao Wu Xing Zuo Yaofeng Yuan Yahao Wang Xiaoshun Zhou Jianfeng Yan . Advances in the Application of Electrochemical Regulation in Investigating the Electron Transport Properties of Single-Molecule Junctions. University Chemistry, 2025, 40(3): 291-301. doi: 10.12461/PKU.DXHX202406023

    18. [18]

      Zhiwen HUANGQi LIUJianping LANG . W/Cu/S cluster-based supramolecular macrocycles and their third-order nonlinear optical responses. Chinese Journal of Inorganic Chemistry, 2025, 41(1): 79-87. doi: 10.11862/CJIC.20240184

    19. [19]

      Tianyun Chen Ruilin Xiao Xinsheng Gu Yunyi Shao Qiujun Lu . Synthesis, Crystal Structure, and Mechanoluminescence Properties of Lanthanide-Based Organometallic Complexes. University Chemistry, 2024, 39(5): 363-370. doi: 10.3866/PKU.DXHX202312017

    20. [20]

      Chen LUQinlong HONGHaixia ZHANGJian ZHANG . Syntheses, structures, and properties of copper-iodine cluster-based boron imidazolate framework materials. Chinese Journal of Inorganic Chemistry, 2025, 41(1): 149-154. doi: 10.11862/CJIC.20240407

Metrics
  • PDF Downloads(600)
  • Abstract views(941)
  • HTML views(19)

通讯作者: 陈斌, bchen63@163.com
  • 1. 

    沈阳化工大学材料科学与工程学院 沈阳 110142

  1. 本站搜索
  2. 百度学术搜索
  3. 万方数据库搜索
  4. CNKI搜索
Address:Zhongguancun North First Street 2,100190 Beijing, PR China Tel: +86-010-82449177-888
Powered By info@rhhz.net

/

DownLoad:  Full-Size Img  PowerPoint
Return