Superprismane: A porous carbon allotrope
Chemical Physics Letters(2019)
摘要
In this study, a novel form of three-dimensional (3D) porous carbon allotropes (superprismane) was predicted and its thermal, mechanical as well as electronic properties were evaluated by means of first-principle density functional theory based calculations. Calculated cohesive energy (Ecoh), bulk modulus (B), shear modulus (G), Young’s modulus (E), Vickers hardness (Hυ) and phonon band dispersions at zero pressure reveal the excellent thermodynamical and mechanical stability of superprismane. Results show that, superprismane is superhard, ductile and semiconducting in nature. Further, superprismane comprises of low effective mass fermions and serves as potential candidate in blue to ultraviolet optoelectronic applications.
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关键词
First-principle calculations,Carbon allotrope,Linear band dispersion,Semiconductor
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