The effects of the impurity distribution on the electrical and optical properties of Cr2+:ZnSe nanowires: First-principles study

The structural, electrical and mid-infrared optical properties of wurtzite structured ZnSe nanowires with different Chromium impurity distribution are investigated using first-principles calculation based on density-functional theory (DFT). The formation energies have been calculated to study the relative stabilities of different Cr doping positions. It is shown that when the Cr doping position shifted from the center to the edge, the splitting energy between 5T2 and 5E levels of Cr d-orbitals is decreased and a redshift is observed in the calculated infrared absorption spectra. A probable reason for these effects of the impurity distribution is discussed. Keywords: First-principles, Nanowires, Impurity distribution, Cr-doped ZnSe