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

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.
Authors:
; ;  [1] ;  [2]
  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)
Publication Date:
OSTI Identifier:
22490745
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 117; Journal Issue: 24; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
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