Enhanced electronic and optical responses of nitrogen- or boron-doped BeO monolayer: First principle computation

In this work, the electronic and optical properties of a Nitrogen (N) or Boron (B) doped BeO monolayer are investigated in framework density functional theory. It is known that band gap large leading to poor material for optoelectronic devices wide range energy. Using substitutional N B dopant atoms, we find can be tuned improved. N(B)-doped monolayer, Fermi energy slightly crosses valence(conduction) forming degenerate semiconductor structure. The atoms thus generate new states around increasing conductivity visible light region. Furthermore, influences on structure, stability, dispersion energy, states, such as plasmon frequency, excitation spectra, dielectric functions, static constant, electron loss function discussed different directions polarizations incoming electric field.