化学
带隙
半导体
硫氰酸盐
光电子学
铜
环境压力
电子能带结构
二极管
凝聚态物理
无机化学
材料科学
有机化学
物理
热力学
作者
Zhenxing Yang,Bingze Wu,Changwei Zhai,Shifeng Niu,Bing Sun,Lingyan Dang,Cuimei Gu,Xun Qi,Ye Tian,Junjie Li,Shengqiang Ma,Mingguang Yao
出处
期刊:Inorganic Chemistry
[American Chemical Society]
日期:2022-11-16
卷期号:61 (48): 19274-19281
被引量:1
标识
DOI:10.1021/acs.inorgchem.2c03024
摘要
Copper(I) thiocyanate (CuSCN) is a p-type semiconductor with exceptional properties for optoelectronic devices such as solar cells, thin-film transistors , organic light-emitting diodes, etc. Understanding the structure-optical property relationships in CuSCN is critical for its optoelectronic applications. Herein, high-pressure techniques combined with theoretical calculations are used to thoroughly investigate the structural and optical changes of CuSCN upon compression. Under high pressure, CuSCN exhibits a progressive decrease of the band gap with different rates, which is relevant to the β to α phase transition in CuSCN and the subsequent amorphization through polymerization. UV-vis spectra measurements reveal a reduction in band gap from 3.4 to 1.3 eV upon decompression to ambient conditions. Such transitions could be attributed to the pressure-induced rotation of CuNS3 tetrahedron and bond length shrinkage. The severe distortion of the polyhedral units prompts breakdown of the structure and thus the amorphization, which is quenchable to ambient conditions. Our study demonstrates that high pressure can be utilized to adjust the structure and optical characteristics of CuSCN compound, potentially extending the material's uses in optoelectronic devices.
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