High performance thermoelectric materials based on metal organic coordination polymers through first-principles band engineering.

Metal organic coordination polymers (MOCPs) provide an intriguing platform to design functional thermoelectric materials through modifying metal atoms, organic ligands, etc. Based on density functional theory (DFT) coupled with Boltzmann transport theory, the thermoelectric properties of several MOCPs, which is designed by intercalating organic linkers ranging from benzene to pentacene between two inorganic units, have been investigated. We found that the interplay of d orbital of Ni atom and π orbitals of the organic linkers play an important role in band engineering and then thermoelectric efficiency. Combining the high conductivity for π orbitals of organic ligands and high Seebeck coefficient of the d orbital of Ni atom, such intercalated MOCPs provide new way to design high performance thermoelectric materials. © 2018 Wiley Periodicals, Inc.