First-principles studies of p-type nitrogen-doped α-Fe{sub 2}O{sub 3-x}S{sub x} alloys
Journal Article
·
· Journal of Applied Physics
- Department of Physics, University of Texas at Arlington, Arlington, Texas 76019 (United States)
- School of Physical Engineering, Zhengzhou University, Zhengzhou, Henan 450001 (China)
Based on spin-polarized density functional theory, the characteristics of p-type doping are investigated in the N-doped α-Fe{sub 2}O{sub 3−x}S{sub x} alloys by means of first-principles methods. Numerical results show that when N substitutes O atom in pure α-Fe{sub 2}O{sub 3}, N impurity level is a deeper acceptor state. However, the unoccupied level is much shallower when N doped in the α-Fe{sub 2}O{sub 3−x}S{sub x} alloys, which indicates N impurity can provide good and effective p-type carriers. These predicted numerical results are interesting and useful to understand the α-Fe{sub 2}O{sub 3−x}S{sub x} alloys as a new low-cost solar cell material.
- OSTI ID:
- 22490745
- Journal Information:
- Journal of Applied Physics, Vol. 117, Issue 24; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-8979
- Country of Publication:
- United States
- Language:
- English
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