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Mixed-Metal Cu–Zn Thiocyanate Coordination Polymers with Melting Behavior, Glass Transition, and Tunable Electronic Properties

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journal contribution
posted on 19.10.2021, 10:13 authored by Chayanit Wechwithayakhlung, Suttipong Wannapaiboon, Sutassana Na-Phattalung, Phisut Narabadeesuphakorn, Similan Tanjindaprateep, Saran Waiprasoet, Thidarat Imyen, Satoshi Horike, Pichaya Pattanasattayavong
The solid-state mechanochemical reactions under ambient conditions of CuSCN and Zn­(SCN)2 resulted in two novel materials: partially Zn-substituted α-CuSCN and a new phase CuxZny(SCN)x+2y. The reactions take place at the labile S-terminal, and both products show melting and glass transition behaviors. The optical band gap and solid-state ionization potential can be adjusted systematically by adjusting the Cu/Zn ratio. Density functional theory calculations also reveal that the Zn-substituted CuSCN structure features a complementary electronic structure of Cu 3d states at the valence band maximum and Zn 4s states at the conduction band minimum. This work shows a new route to develop semiconductors based on coordination polymers, which are becoming technologically relevant for electronic and optoelectronic applications.