1 research outputs found
Mixed-Metal Cu-Zn Thiocyanate Coordination Polymers with Melting Behavior, Glass Transition, and Tunable Electronic Properties
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.</p