Crystal Structure and Band-Gap Engineering of a Semiconducting Coordination Polymer Consisting of Copper(I) Bromide and a Bridging Acceptor Ligand

Takashi Okubo; Kento Himoto; Koki Tanishima; Sanshiro Fukuda; Yusuke Noda; Masanobu Nakayama; Kunihisa Sugimoto; Masahiko Maekawa; Takayoshi Kuroda-Sowa

doi:10.1021/acs.inorgchem.7b02923

Crystal Structure and Band-Gap Engineering of a Semiconducting Coordination Polymer Consisting of Copper(I) Bromide and a Bridging Acceptor Ligand

Inorg Chem. 2018 Mar 5;57(5):2373-2376. doi: 10.1021/acs.inorgchem.7b02923. Epub 2018 Feb 12.

Authors

Takashi Okubo¹, Kento Himoto¹, Koki Tanishima¹, Sanshiro Fukuda¹, Yusuke Noda², Masanobu Nakayama^{3

2}, Kunihisa Sugimoto⁴, Masahiko Maekawa¹, Takayoshi Kuroda-Sowa¹

Affiliations

¹ Faculty of Science and Engineering , Kindai University , 3-4-1 Kowakae , Higashi-Osaka , Osaka 577-8502 , Japan.
² Center for Materials Research by Information Integration, Research and Services Division of Materials Data and Integrated System , National Institute for Materials Science , 1-2-1 Sengen , Tsukuba , Ibaraki 305-0047 Japan.
³ Department of Materials Science and Engineering , Nagoya Institute of Technology , Gokiso, Showa , Nagoya , Aichi 466-8555 , Japan.
⁴ Research and Utilization Division , Japan Synchrotron Radiation Research Institute , Kouto, Sayo-cho , Sayo-gun , Hyogo 679-5198 , Japan.

PMID: 29431428
DOI: 10.1021/acs.inorgchem.7b02923

Abstract

A new semiconducting 3D coordination polymer, [Cu₂Br₂(ttz)] _n (1), with an acceptor bridging ligand, 1,2,4,5-tetrazine (ttz), was synthesized. The complex shows large absorption bands extending to the near-IR region, indicating a small band gap in the coordination polymer. This complex shows higher conductivity than those of [CuBr(pyz)] _n (2), including pyrazine (pyz) with a higher lowest unoccupied molecular orbital level. We performed density functional theory band calculations using the VASP program to understand the electronic states and conducting paths of the coordination polymer.