First-principles analysis of the absorption and luminescence properties of Cr2+-doped ZnSe crystal

• We examine absorption and luminescence properties of Cr2+ -doped ZnSe crystal.
• Introducing Cr2+ ions into ZnSe hosts leads to the formation of strong absorption and PL emission band in the near and middle infrared region.
• The theoretical results are well consistent with the experimental measurements.

The electronic band structure, absorption and luminescence properties of Cr2+-doped ZnSe crystal have been investigated by first-principles calculations on the basis of density functional theory. First-principles calculations were carried out using the Vienna Ab-initio Simulation Package (VASP). It is shown that isolated impurity bands that mainly made up of Cr(d) orbitals are created in the band gap with the doping of Cr2+ ions. The Cr(d) orbitals are split into e and t2 groups because of the potential of the crystal. Theoretical absorption and luminescence spectra are calculated and compared with experimental data. An appropriate explanation of the experimental spectra is presented.