1. Mixed-Metal Cu–Zn Thiocyanate Coordination Polymers with Melting Behavior, Glass Transition, and Tunable Electronic Properties
- Author
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Saran Waiprasoet, Pichaya Pattanasattayavong, Thidarat Imyen, Chayanit Wechwithayakhlung, Sutassana Na-Phattalung, Similan Tanjindaprateep, Satoshi Horike, Phisut Narabadeesuphakorn, and Suttipong Wannapaiboon
- Subjects
Thiocyanate ,Band gap ,business.industry ,Electronic structure ,Inorganic Chemistry ,chemistry.chemical_compound ,Semiconductor ,chemistry ,Phase (matter) ,Physical chemistry ,Density functional theory ,Physical and Theoretical Chemistry ,Ionization energy ,business ,Glass transition - Abstract
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.
- Published
- 2021
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