Evaluation of the electronic, optical, elastic, mechanical, and vibrational properties of B2O3 using hybrid functional

In this paper, the electronic, optical, elastic, mechanical, and vibrational properties of glass B 2 O 3 have been investigated. Simulations have been carried out including the P3 1 21 structure. Our nonlocal empirical hybrid has accurately described the electronic band structure and band gap energy [Formula: see text] of the material. Our optical absorption plot has correctly identified the type of the glass B 2 O 3 structure. The absorption plot also shows the interband indirect transitions from the valance O 2p 1 to conduction B 2p 4 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.