Abstract
The formation energies, electronic structures and optical properties of TM:ZnS systems ( TM=Cr 2+, Mn 2+, Fe 2+, Co 2+ and Ni 2+) are investigated by using the first principles method. It is found that the wurtzite and zinc-blende structures have about the same stability, and thus can coexist in the TM:ZnS system. From the wurtzite TM:ZnS, especially, a partially filled intermediate band (IB) is obtained at TM=Cr 2+, Ni 2+ and Fe 2+, while it is absent at TM=Mn 2+ and Co 2+. The additional absorptions are obtained in infrared, visible and ultraviolet (UV) regions, due to the completely spin-polarized IB at Fermi level. The results are very helpful for both the designs and applications of TM:ZnS opto-electronics devices, such as solar-cell prototype.
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