First-principles studies of p-type nitrogen-doped α-Fe{sub 2}O{sub 3-x}S{sub x} alloys

Journal Article · Sun Jun 28 00:00:00 EDT 2015 · Journal of Applied Physics

DOI:https://doi.org/10.1063/1.4923055· OSTI ID:22490745

Xia, Congxin; An, Jiao; Zhang, Qiming ^[1]; Jia, Yu ^[2]

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1. Department of Physics, University of Texas at Arlington, Arlington, Texas 76019 (United States)
2. 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

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
ALLOYS
ATOMS
CARRIERS
DENSITY FUNCTIONAL METHOD
DOPED MATERIALS
FERRITES
IMPURITIES
IRON OXIDES
NITROGEN
SOLAR CELLS
SPIN ORIENTATION