Zn1-xCoxSe 电学和光学性质的理论研究

应用基于密度泛函理论的第一性原理计算和研究了Zn1-xCoxSe的能量、几何结构、电学和光学性质等。计算发现,Co原子掺入ZnSe晶格常数减小,并导致晶格畸变;分析了电子态密度图,结果表明带隙变窄;计算了吸收系数,结果表明吸收峰展宽至更长波长区域。

Theory Study of the Electronic and Optical Properties of Zn1-xCoxSe

The electronic and optical properties of zinc blende ZnSe and ZnSe:Co are studied from Density Functional Theory(DFT) based first principle calculations.The local crystal structural changes around the Co atoms in the lattice are studied after Co atoms are doped into the ZnSe lattice.It shows that the Co doped material have a smaller lattice constant.The density of states(DOS) is calculated,which show the energy gap is shortened.The complex dielectric indexes and the absorption coefficients are calculated,and the results show that for the Co doped material,the absorption peaks at the high wavelength area are not as sharp and distinct as the undoped materials,and the absorption ranges are extended to even higher wavelength area.