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

Jahanzeb Khan, Yunpeng Liu, Tianqi Zhao, Hua Geng*, Wei Xu, Zhigang Shuai

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

12 Scopus citations

Abstract

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.

Original languageEnglish
Pages (from-to)2582-2588
Number of pages7
JournalJournal of Computational Chemistry
Volume39
Issue number31
DOIs
StatePublished - 5 Dec 2018
Externally publishedYes

Bibliographical note

Publisher Copyright:
© 2018 Wiley Periodicals, Inc.

Keywords

  • band engineering
  • Boltzmann-transport-theory
  • metal organic coordination polymers
  • thermoelectric materials

ASJC Scopus subject areas

  • General Chemistry
  • Computational Mathematics

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