Rational modifications of PCN-700 to induce electrical conductivity: a computational study.

摘要: Recent research has shown that electrical conductivity can be observed in metal–organic frameworks (MOFs), which leads to many new application fields for these nanoporous materials. With a limited number of electrically conductive MOFs developed thus far, effective design strategies induce materials must actively explored. In this computational study, we show rational modifications previously insulating MOF, PCN-700, lead newfound conductivity. order secure through-bond charge transport (CT) pathways the framework, consider possibility introducing electroactive DHBQ linkers via sequential linker installation. Then, metal substitution Zr4+ with Ce4+ and saturation at remaining vacant sites are additionally considered optimal matching energy levels along proposed CT pathway. The resulting saturated Ce-PCN-700-DHBQ is predicted semiconducting behavior bandgap 2.09 eV, further reduced by controlling chemical environment. These results framework highlight importance level MOFs.