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

01 June 2021, Version 1


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 (VBM) and Zn 4s states at the conduction band minimum (CBM). This work shows a new route to develop semiconductors based on coordination polymers which are becoming technologically relevant for electronic and optoelectronic applications.


Coordination polymers
Mechanochemical reactions
Electronic structures

Supplementary materials

Wechwithayakhlung2021 CuZn(SCN) SI preprint


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