Semiconductivity in pyrite, marcasite and arsenopyrite phases

Hulliger, F.; Mooser, E.

doi:10.1016/0022-3697(65)90173-3

Cited by 152 publications

(71 citation statements)

References 17 publications

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“…44 Fe 2+ in pyrite has a d 6 electronic configuration; pyrite is both expected and observed to be low spin (LS). 18 We verify that the LS configuration is the ground state within both PBE and PBE+U . By applying the Hubbard U correction to pyrite in the LS configuration, the KS gap is increased to 1 eV, which happens to coincide Table I.…”

Section: Hubbard U Correctionmentioning

confidence: 55%

“…The VB and CB are dominated by t 2g and e g states, respectively (not shown), agreeing with ligand field theory. 18 For the (100) surface, we only observe a pronounced d z 2 state that is pulled down from the conduction band manifold of e g states, but not inside the gap. The d xy gap state predicted by Bronold et al 5 is not seen.…”

Section: B Surface Statesmentioning

confidence: 79%

“…Both pyrite and marcasite are low spin (LS) semiconductors because their t 2g levels are fully occupied by the 6 Fe d electrons. 18 The ligand field theory of various materials that have the pyrite/marcasite crystal structure is discussed in Ref. 18.…”

Section: Background a Pyrite Crystal Structurementioning

confidence: 99%

“…18 The ligand field theory of various materials that have the pyrite/marcasite crystal structure is discussed in Ref. 18.…”

Section: Background a Pyrite Crystal Structurementioning

confidence: 99%

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First-principles electronic structure and relative stability of pyrite and marcasite: Implications for photovoltaic performance

2011

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Despite the many advantages (e.g., suitable band gap, exceptional optical absorptivity, earth abundance) of pyrite as a photovoltaic material, its low open circuit voltage (OCV) has remained the biggest challenge preventing its use in practical devices. Two of the most widely-accepted reasons for the cause of the low OCV are: (i) Fermi level pinning due to intrinsic surface states that appear as gap states; (ii) the presence of the metastable polymorph, marcasite. In this paper, we investigate these claims, via density-functional theory (DFT), by examining the electronic structure, bulk, surface, and interfacial energies of pyrite and marcasite. Regardless of whether the Hubbard U correction is applied, the intrinsic {100} surface states are found to be of d z 2 character, as expected from ligand field theory. However, they are not gap states, but located at the conduction band edge. Thus, ligand field splitting at the symmetry-broken surface cannot be the sole cause of the low OCV. We also investigate epitaxial growth of marcasite on pyrite. Based on the surface, interfacial, and strain energies of pyrite and marcasite, we find from our model that only one layer of epitaxial growth of marcasite is thermodynamically favorable. Within all methods used (LDA, GGA-PBE, GGA-PBE+U , GGA-AM05, GGA-AM05+U , HSE06, ∆-sol), the marcasite Kohn-Sham gap is not less than the pyrite Kohn-Sham gap, and is even larger than the experimental marcasite gap. Moreover, gap states are not observed at the pyrite-marcasite interface. We conclude that intrinsic surface states or presence of marcasite is unlikely to undermine the photovoltaic performance of pyrite.

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Section: Hubbard U Correctionmentioning

confidence: 55%

Section: B Surface Statesmentioning

confidence: 79%

Section: Background a Pyrite Crystal Structurementioning

confidence: 99%

“…18 The ligand field theory of various materials that have the pyrite/marcasite crystal structure is discussed in Ref. 18.…”

Section: Background a Pyrite Crystal Structurementioning

confidence: 99%

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First-principles electronic structure and relative stability of pyrite and marcasite: Implications for photovoltaic performance

2011

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“…These coinpounds and the cobalt fanlily h4Z3 slcutterudites are the only transition metal pnictides in ~vhich the inetal atoills are coillpletely surrounded by non-metal atoms, precluding metal-metal i n t e r a~t i o n .~ In the arsenopyrite structure exhibited by the cobalt family dipnictides, pairs of inetal atoins can be recognized, while in the marcasite structure exhibited by the iron family dipnictides, one-dimensional chains of metal atoms exist parallel to the c axis of the crystal. Recently, I-Iulliger and h/Iooser (11,13) and 'Present address: Departlne~tt of Chentistry,U7tiversity of Kansas,Lawrence,Kansas. ?The unit cell digrte?tsions for CoAsz reported earlier (4) (11). However, in stzrdies on the binary Ni-As system, Holtrtes (7), Heyding and Culvert (8), and Yzrnd (12) 2 of 14 systeirrs studied.…”

Section: Introductionmentioning

confidence: 99%

Arsenides of the Transition Metals: Viii. Some Binary and Ternary Group Viii Diarsenides and Their Magnetic and Electrical Properties

Bennett¹,

Heyding²

1966

Can. J. Chem.

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The diarsenides of the cobalt and nickel families have been synthesized for magnetic susceptibility studies. The diffraction pattern of the low-temperature modificatioil of nickel diarsenide differs from that of the lnineral pararailln~elsbergite, although the space group is apparently idelltical and the unit cell dimensions comparable (orthorhombic Dig-Pbca; a = 5.770 f 0.007, b = 5.838 f 0.006, c = 11.419 f 0.008 A). These binary diarsenides exhibit temperature dependent diamagnetic or weakly paramagnetic behavior. Temperature dependence of electrical resistivity indicates that PdAs? is metallic while PtAs? is a semiconductor with a n energy gap of -0.17 eV.Substitutional solid solution limits have been determined for various Group VIII transition metal atoms in the pyrite phases PdAs? and PtAs?, and in the skutterudites RhAss and IrAs3. There is no substitution by Ru or 0 s in PdAse, by Ni or P t in PdAs?, by Ru or Ag in RhAs3, or by 0 s in IrAs3. Very limited substitutions were observed for Rh and Ag in PdAs?, Pd in I'tAs?, Pd in Rh.4~3, and I' t in IrAss. The limit of Co substitution in PdAs? is 8.2 f 0.3atoln 7 0 , and of Ni in I'dAs?, 56.7 f 0.3 atom %.111 the Co,Pdl-,As? system, a temperature-dependent paramagnetic colltribution corresponding to approximately one uncompensated spin per cobalt ion has been attributed to the t5?, loiv-spin configuration of the Co ion in the pyrite structure. In the Ni,Pdl-,As2 system, the temperature-independent paramagnetic contribution by the nickel ions is not colnpletely ~inderstood.

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Signatures of Sixfold Degenerate Exotic Fermions in a Superconducting Metal PdSb₂

et al. 2020

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Multifold degenerate points in the electronic structure of metals lead to exotic behaviors. These range from twofold and fourfold degenerate Weyl and Dirac points, respectively, to sixfold and eightfold degenerate points that are predicted to give rise, under modest magnetic fields or strain, to topological semimetallic behaviors. The present study shows that the nonsymmorphic compound PdSb2 hosts six‐component fermions or sextuplets. Using angle‐resolved photoemission spectroscopy, crossing points formed by three twofold degenerate parabolic bands are directly observed at the corner of the Brillouin zone. The group theory analysis proves that under weak spin–orbit interaction, a band inversion occurs.

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Semiconductivity in pyrite, marcasite and arsenopyrite phases

Cited by 152 publications

References 17 publications

First-principles electronic structure and relative stability of pyrite and marcasite: Implications for photovoltaic performance

First-principles electronic structure and relative stability of pyrite and marcasite: Implications for photovoltaic performance

Arsenides of the Transition Metals: Viii. Some Binary and Ternary Group Viii Diarsenides and Their Magnetic and Electrical Properties

Signatures of Sixfold Degenerate Exotic Fermions in a Superconducting Metal PdSb₂

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Semiconductivity in pyrite, marcasite and arsenopyrite phases

Cited by 152 publications

References 17 publications

First-principles electronic structure and relative stability of pyrite and marcasite: Implications for photovoltaic performance

First-principles electronic structure and relative stability of pyrite and marcasite: Implications for photovoltaic performance

Arsenides of the Transition Metals: Viii. Some Binary and Ternary Group Viii Diarsenides and Their Magnetic and Electrical Properties

Signatures of Sixfold Degenerate Exotic Fermions in a Superconducting Metal PdSb2

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Signatures of Sixfold Degenerate Exotic Fermions in a Superconducting Metal PdSb₂