物理化学学报Issue(2)：281-288,8.DOI:10.3866/PKU.WHXB201312171
聚偏二氟乙烯晶体的电子结构和光学性质
Electronic Structures and Optical Properties of Poly(vinylidene fluoride) Crystals
摘要
Abstract
The electronic structures and optical properties of the nine poly(vinyldene fluoride) (PVDF) crystal ine forms are calculated by the first-principles method based on density functional theory with inclusion of the Tkatchenko-Scheffler (TS) dispersion corrections. The nine crystal ine forms of PVDF are insulators with band gap energies from 6.05-7.34 eV at zero pressure and zero temperature. The calculated results of the band gap energy of the Ip (β) and IIad crystal ine 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 crystal ine forms of PVDF can be divided into four categories:{Ip},{IIpu},{IIau, IIad, IIpd, IIIpu},{IIIau, IIIad, IIIpd}. The crystal ine forms in each category have similar spectra features.关键词
聚偏二氟乙烯/电子结构/光学性质/第一性原理Key words
Poly(vinyldene fluoride)/Electronic structure/Optical property/First-principles分类
化学化工引用本文复制引用
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,(2):281-288,8.基金项目
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)@@@@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 （11272298,11204281）
