A DFT investigation of the electronic, optical, and thermoelectric properties of pentadiamond

Recently, a new carbon 3D allotrope named pentadiamond was proposed. Pentadiamond is composed of atoms in mixed sp$^2$ and sp$^3$-like hybridization. In this work, we have carried out detailed investigation the electronic optical properties structure using first-principles (DFT) methods. Our results show that has an indirect bandgap semiconductor $2.50$ eV with GGA-PBE $3.31$ HSE06. Its static dielectric constant $4.70$ refractive index $2.16$. presents low reflectivity, almost 40$\%$, for all-optical spectrum, making it good to be used as UV collector. Also, exhibits activity range where other allotropes, such diamond 8-tetra(2,2) tubulane no activity.