SULFUR DEFICIENCY IN IRON PYRITE (FES2-X) AND ITS CONSEQUENCES FOR BAND-STRUCTURE MODELS

被引:181
作者
BIRKHOLZ, M
FIECHTER, S
HARTMANN, A
TRIBUTSCH, H
机构
[1] Bereich Photochemische Energieumwandlung, Abteilungen Solare Energetik und Materialforschung, Hahn-Meitner-Institut
来源
PHYSICAL REVIEW B | 1991年 / 43卷 / 14期
关键词
D O I
10.1103/PhysRevB.43.11926
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
The nature of the sulfur deficit in pyrite, as found before by chemical analysis and density measurements, has been investigated by powder x-ray diffraction (XRD). Structure-factor refinements showed that the sulfur population parameter deviates several percent from unity, although the cubic-unit-cell edge-alpha only varies in the order of 10(-3) angstrom. To do these high-precision alpha-measurements, a determination of the Cu K-alpha-2 wavelength is made. Vegard's rule for sulfur-deficient pyrite is presented. The sulfur deficit is explained as a simple Schottky defect, whose vacancy-formation energy is about 0.3 eV. On the basis of ligand-field- and molecular-orbital-theory considerations, the band-structure model of pyrite is modified due to the presence of S vacancies. The most important electronic effect is the formation of defect states in the forbidden zone. This result will be discussed with respect to contradictory measurements concerning the electronic properties of pyrite.
引用
收藏
页码:11926 / 11936
页数:11
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