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Si(C≡C)4-Based Single-Crystalline Semiconductor: Diamond-like Superlight and Superflexible Wide-Bandgap Material for
Ming-Jun Sun1, Xinrui Cao1, Zexing Cao1
1State 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.
Abstract:
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.
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