Dielectric Properties of Selected Metal鈥揙rganic Frameworks

详细信息    查看全文

• 作者：Robert Warmbier ; Alexander Quandt ; Gotthard Seifert
• 刊名：Journal of Physical Chemistry C
• 出版年：2014
• 出版时间：June 5, 2014
• 年：2014
• 卷：118
• 期：22
• 页码：11799-11805
• 全文大小：425K
• 年卷期：v.118,no.22(June 5, 2014)
• ISSN：1932-7455

文摘

The electronic structure of a class of [Zn₄O(CO₂)₆] based metal鈥搊rganic frameworks (MOFs) is theoretically analyzed by means of density functional perturbation theory. The calculated static dielectric constants vary in a range between 1.33 and 1.54, characterizing the structures as ultralow-k dielectric materials and confirming earlier estimates qualitatively. We also present the results of first-principle calculations of the real and imaginary parts of the dielectric function and give the frequency-dependent dielectric constant up to the near-ultraviolet, which is important for high frequency semiconductor and optical applications of MOFs. The dielectric and electronic properties are governed by the linker molecules, so that the band gap and the dielectric constant can be engineered.