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Recently, a new carbon 3D carbon allotrope named pentadiamond was proposed.Pentadiamond is composed of carbon atoms in mixed sp$^2$ and sp$^3$-likehybridization. In this work, we have carried out a detailed investigation ofthe electronic and optical properties of pentadiamond structure usingfirst-principles (DFT) methods. Our results show that pentadiamond has anindirect bandgap semiconductor of $2.50$ eV with GGA-PBE and $3.31$ eV withHSE06. Its static dielectric constant is $4.70$ and the static refractive indexis $2.16$. Pentadiamond presents low reflectivity, almost 40$\%$, forall-optical spectrum, making it a good structure to be used as a UV collector.Also, pentadiamond exhibits optical activity in the UV range where other carbonallotropes, such as diamond and 8-tetra(2,2) tubulane show no activity.

A DFT Investigation of the Electronic and Optical Properties of Pentadiamond