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.
Pichaya Pattanasattayavong Vidyasirimedhi Institute of Science and Technology (VISTEC)
download asset Wechwithayakhlung2021_CuZn(SCN)_manuscript_preprint.pdf 4 MB [opens in a new tab] cloud_download
pdf : 4 MB
download asset Wechwithayakhlung2021_CuZn(SCN)_SI_preprint.pdf 3 MB [opens in a new tab] cloud_download
pdf : 3 MB
Wechwithayakhlung2021 CuZn(SCN) SI preprint