Ab-initio Study of the Electron Mobility in a Functionalized UiO-66 Metal Organic Framework

作者：Musho Terence D^*; Yasin Alhassan S

来源：Journal of Electronic Materials, 2018, 47(7): 3692-3700.

DOI：10.1007/s11664-018-6220-y

• DFT
• MOF
• electronic mobility

This study leverages density functional theory accompanied with Boltzmann transport equation approaches to investigate the electronic mobility as a function of inorganic substitution and functionalization in a thermally stable UiO-66 metal-organic framework (MOF). The MOFs investigated are based on Zr-UiO-66 MOF with three functionalization groups of benzene dicarboxylate (BDC), BDC functionalized with an amino group () and a nitro group (). The design space of this study is bound by UiO-66(M)-R, [, Ti, Hf; , , ]. The elastic modulus was not found to vary significantly over the structural modification of the design space for either functionalization or inorganic substitution. However, the electron-phonon scattering potential was found to be controllable by up to 30% through controlled inorganic substitution in the metal clusters of the MOF structure. The highest electron mobility was predicted for a UiO-66() achieving a value of approximately /V s. It was determined that functionalization provides a controlled method of modulating the charge density, while inorganic substitution provides a controlled method of modulating the electronic mobility. Within the proposed design space the electrical conductivity was able to be increased by approximately three times the base conductivity through a combination of inorganic substitution and functionalization.

• 出版日期2018-7