Abstract

This work investigates the properties of Ni, Co, and As dopants in pyrite. Optical transmission spectroscopy and temperature-dependent Hall measurements were performed on doped pyrite crystals grown by chemical-vapor transport (CVT). The energy position(s) of the defect levels within the bandgap were determined from the optical spectrum. These values were then used to infer the concentration and occupancy of the defect levels from a statistical model fit to the temperature-dependent Hall concentration results. Doping pyrite with Ni atoms introduces partly filled, Ni Fe donor levels at 0.37 and 0.42 eV below the conduction band minimum (CBM). Doping with Co introduces a partially filled Co Fe donor level at 0.09 eV below the CBM. Doping with As modifies the valence bands, which are of Fe d character. It reduces the gap slightly, and adds a hole. The Ni-doped, As-doped and undoped pyrite all have an absorption peak at 0.13 eV. Self-consistent GW electronic-structure calculations provide reliable conduction and valence band DOS for interpreting the optical spectra and fitting the data with the statistical model.

Original languageEnglish (US)
Article number083717
JournalJournal of Applied Physics
Volume111
Issue number8
DOIs
StatePublished - Apr 15 2012

Fingerprint

pyrites
energy levels
conduction bands
defects
electronics
optical spectrum
valence
vapors
electronic structure
temperature
spectroscopy
crystals
atoms
energy

ASJC Scopus subject areas

  • Physics and Astronomy(all)

Cite this

Defect energy levels and electronic behavior of Ni-, Co-, and As-doped synthetic pyrite (FeS 2). / Lehner, S. W.; Newman, Nathan; Van Schilfgaarde, M.; Bandyopadhyay, S.; Savage, K.; Buseck, P R.

In: Journal of Applied Physics, Vol. 111, No. 8, 083717, 15.04.2012.

Research output: Contribution to journalArticle

Lehner, S. W. ; Newman, Nathan ; Van Schilfgaarde, M. ; Bandyopadhyay, S. ; Savage, K. ; Buseck, P R. / Defect energy levels and electronic behavior of Ni-, Co-, and As-doped synthetic pyrite (FeS 2). In: Journal of Applied Physics. 2012 ; Vol. 111, No. 8.
@article{f76c118b3c12487da92ea107a12df78f,
title = "Defect energy levels and electronic behavior of Ni-, Co-, and As-doped synthetic pyrite (FeS 2)",
abstract = "This work investigates the properties of Ni, Co, and As dopants in pyrite. Optical transmission spectroscopy and temperature-dependent Hall measurements were performed on doped pyrite crystals grown by chemical-vapor transport (CVT). The energy position(s) of the defect levels within the bandgap were determined from the optical spectrum. These values were then used to infer the concentration and occupancy of the defect levels from a statistical model fit to the temperature-dependent Hall concentration results. Doping pyrite with Ni atoms introduces partly filled, Ni Fe donor levels at 0.37 and 0.42 eV below the conduction band minimum (CBM). Doping with Co introduces a partially filled Co Fe donor level at 0.09 eV below the CBM. Doping with As modifies the valence bands, which are of Fe d character. It reduces the gap slightly, and adds a hole. The Ni-doped, As-doped and undoped pyrite all have an absorption peak at 0.13 eV. Self-consistent GW electronic-structure calculations provide reliable conduction and valence band DOS for interpreting the optical spectra and fitting the data with the statistical model.",
author = "Lehner, {S. W.} and Nathan Newman and {Van Schilfgaarde}, M. and S. Bandyopadhyay and K. Savage and Buseck, {P R}",
year = "2012",
month = "4",
day = "15",
doi = "10.1063/1.4706558",
language = "English (US)",
volume = "111",
journal = "Journal of Applied Physics",
issn = "0021-8979",
publisher = "American Institute of Physics Publising LLC",
number = "8",

}

TY - JOUR

T1 - Defect energy levels and electronic behavior of Ni-, Co-, and As-doped synthetic pyrite (FeS 2)

AU - Lehner, S. W.

AU - Newman, Nathan

AU - Van Schilfgaarde, M.

AU - Bandyopadhyay, S.

AU - Savage, K.

AU - Buseck, P R

PY - 2012/4/15

Y1 - 2012/4/15

N2 - This work investigates the properties of Ni, Co, and As dopants in pyrite. Optical transmission spectroscopy and temperature-dependent Hall measurements were performed on doped pyrite crystals grown by chemical-vapor transport (CVT). The energy position(s) of the defect levels within the bandgap were determined from the optical spectrum. These values were then used to infer the concentration and occupancy of the defect levels from a statistical model fit to the temperature-dependent Hall concentration results. Doping pyrite with Ni atoms introduces partly filled, Ni Fe donor levels at 0.37 and 0.42 eV below the conduction band minimum (CBM). Doping with Co introduces a partially filled Co Fe donor level at 0.09 eV below the CBM. Doping with As modifies the valence bands, which are of Fe d character. It reduces the gap slightly, and adds a hole. The Ni-doped, As-doped and undoped pyrite all have an absorption peak at 0.13 eV. Self-consistent GW electronic-structure calculations provide reliable conduction and valence band DOS for interpreting the optical spectra and fitting the data with the statistical model.

AB - This work investigates the properties of Ni, Co, and As dopants in pyrite. Optical transmission spectroscopy and temperature-dependent Hall measurements were performed on doped pyrite crystals grown by chemical-vapor transport (CVT). The energy position(s) of the defect levels within the bandgap were determined from the optical spectrum. These values were then used to infer the concentration and occupancy of the defect levels from a statistical model fit to the temperature-dependent Hall concentration results. Doping pyrite with Ni atoms introduces partly filled, Ni Fe donor levels at 0.37 and 0.42 eV below the conduction band minimum (CBM). Doping with Co introduces a partially filled Co Fe donor level at 0.09 eV below the CBM. Doping with As modifies the valence bands, which are of Fe d character. It reduces the gap slightly, and adds a hole. The Ni-doped, As-doped and undoped pyrite all have an absorption peak at 0.13 eV. Self-consistent GW electronic-structure calculations provide reliable conduction and valence band DOS for interpreting the optical spectra and fitting the data with the statistical model.

UR - http://www.scopus.com/inward/record.url?scp=84860544014&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84860544014&partnerID=8YFLogxK

U2 - 10.1063/1.4706558

DO - 10.1063/1.4706558

M3 - Article

VL - 111

JO - Journal of Applied Physics

JF - Journal of Applied Physics

SN - 0021-8979

IS - 8

M1 - 083717

ER -