Abstract
The electronical and optical properties of Cr 2＋ : ZnSe nano-sheets have been investigated by first-principle calculations on the basis of density functional theory. Cr 2＋ ions doping make Cr 2＋ : ZnSe nano-sheets become magnetic and the magnetic moment is 4. Impurity bands mainly composed of Cr( d ) electrons are introduced in the bandgap. New absorption peaks are observed at 0.8 eV in all Cr 2＋ : ZnSe nano-sheets, which is quite stable and doesn’t move with the varying of the layer number. But the intensity of the absorption peaks increases with the decreasing of the layer number, which is attributed to the increasing of Cr 2＋ ion concentration. The electron transitions from d x z and d x 2 − y 2 orbital to d z 2 , d x y , and d y z orbital are thought to be the cause for the new absorption peaks.
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