期刊
JOURNAL OF SOLID STATE CHEMISTRY
卷 184, 期 3, 页码 477-480出版社
ACADEMIC PRESS INC ELSEVIER SCIENCE
DOI: 10.1016/j.jssc.2010.11.026
关键词
TM:ZnS; Electronic structure; Optical property; Density functional theory
资金
- National Natural Science Foundation of China [10674113]
- Foundation for the Author of National Excellent Doctoral Dissertation of China [200726]
The formation energies, electronic structures and optical properties of TM:ZnS systems (TM=Cr2+, Mn2+, Fe2+, Co2+ and Ni2+) 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=Cr2+, Ni2+ and Fe2+, while it is absent at TM=Mn2+ and Co2+. 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. (C) 2010 Elsevier Inc. All rights reserved.
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