State Key Laboratory of Physical Chemistry of Solid Surfaces and Department of Chemistry, College of Chemistry and Chemical Engineering, and ‡Institute of Theoretical Physics, Department of Physics, Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, Xiamen University , Xiamen 361005, China.
ACS Appl Mater Interfaces. 2016 Jul 6;8(26):16551-4. doi: 10.1021/acsami.6b05502. Epub 2016 Jun 23.
A wide-bandgap SiC4 semiconductor with low density and high elasticity has been designed and characterized by ab initio molecular dynamics simulations and first-principles calculations. The through-space conjugation among the d orbitals of Si and the π* orbitals of ethynyl moieties can remarkably enhance the photoconductivity. This new-type superlight and superflexible semiconductor is predicted to have unique electronic, optical, and mechanical properties, and it is a quite promising material for the high-performance UV optoelectronic devices suitable for various practical demands in a complex environment.
通过从头算分子动力学模拟和第一性原理计算，设计并表征了具有低密度和高弹性的宽带隙 SiC4 半导体。Si 的 d 轨道和乙炔基部分的π*轨道之间的隔空共轭可以显著提高光电导率。这种新型超轻、超灵活的半导体预计具有独特的电子、光学和机械性能，是一种很有前途的高性能紫外光电器件材料，适用于复杂环境下各种实际需求。
