Evaluation of the electronic, optical, elastic, mechanical, and vibrational properties of B2O3 using hybrid functional
Abstract
In this paper, the electronic, optical, elastic, mechanical, and vibrational properties of glass B2O3 have been investigated. Simulations have been carried out including the P3121 structure. Our nonlocal empirical hybrid has accurately described the electronic band structure and band gap energy Eg of the material. Our optical absorption plot has correctly identified the type of the glass B2O3 structure. The absorption plot also shows the interband indirect transitions from the valance O 2p1 to conduction B 2p4 orbitals. We have also included the elastic constants and phonon dispersions to test the dynamic stability of the systems. Our theoretical findings bear fundamental interests in the development of complicated amorphous nanostructures.
