【摘要】 根据密度泛函理论对钴掺硫化锌周围的晶格进行了结构优化,计算得到了钴杂质周围的晶体结构、电子态密度分布和吸收光谱。计算结果表明,由于Co原子掺入ZnS晶格常数减小,导致晶格畸变;带隙变窄;吸收峰展宽至更长波长区域。更多还原

【Abstract】 The electronic and optical properties of zinc blende ZnS:Co are studied from Dendity 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 ZnS 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.更多还原