Ab initio calculations of the electronic and optical properties of germanium selenide

LEONARDO MAKINISTIAN; EDUARDO A. ALBANESI

JOURNAL OF PHYSICS CONDENSED MATTER

Año: 2007 vol. 19 p. 186211 - 186234

0953-8984

We have performed an ab initio calculation of the germanium selenideelectronic structure, adopting the LDA and GGA approximations for theexchange–correlation potential within the DFT. These calculations have beencarried out with and without the inclusion of the spin–orbit interaction. Thesubtle changes it produces in the band structure, the density of states andthe optical properties have been discussed. Also, we propose the s-Ge statecontribution at the edge of the valence band as having an important role. Basedon our electronic structure, we discuss germanium selenide experimental corespectra and optical properties. We found excellent agreement between ourresults and available experimental core spectra data, and our calculated opticalfunctions of GeSe explain the origin of the optical transitions, comparing themsatisfactorily against existing experimental data.