Wurtzite-derived polytypes of kesterite and stannite quaternary chalcogenide semiconductors

S Y Chen, Aron Walsh, Y Luo, J H Yang, X G Gong, S H Wei

Research output: Contribution to journalArticle

196 Citations (Scopus)

Abstract

The I(2)-II-IV-VI(4) quaternary chalcogenide semiconductors (e.g., Cu(2)ZnGeS(4), Cu(2)ZnSnS(4), Cu(2)ZnGeSe(4) Cu(2)CdSnSe(4), and Ag(2)CdGeSe(4)) have been studied for more than 40 years but the nature of their crystal structures has proved contentious. Literature reports exist for the stannite and kesterite mineral structures, which are zinc-blende-derived structures, and wurtzite-stannite, which is a wurtzite-derived structure. In this paper, through a global search based on the valence octet rule (local charge neutrality), we report a wurtzite-derived structure corresponding to the kesterite structure, namely, wurtzite-kesterite (space group Pc), which is the ground state for some I(2)-II-IV-VI(4) compounds, but is easily confused with the wurtzite-stannite space group Pmn2(1)) structure. We show that there is a clear relationship between the properties of the wurtzite-kesterite and zinc-blende-derived kesterite structures, as well as between wurtzite-stannite and stannite. Contributions from the strain and Coulomb energies are found to play an important role in determining the structural stability. The underlying trends can be explained according to the size and ionicity of the group-I, -II, -IV, and -VI atoms. Electronic-structure calculations show that the wurtzite-derived structures have properties similar to the zinc-blende-derived structures, but their band gaps are relatively larger, which has also been observed for binary II-VI semiconductors.
Original languageEnglish
Article number195203
JournalPhysical Review B
Volume82
Issue number19
DOIs
Publication statusPublished - 2010

Fingerprint

wurtzite
Zinc
Semiconductor materials
Ground state
Electronic structure
zinc
Energy gap
Minerals
Crystal structure
Atoms
stannite
octets
structural stability
minerals
electronic structure
valence
trends
crystal structure
ground state
atoms

Keywords

  • crystals
  • absorber
  • nanocrystals
  • film solar-cells
  • stability
  • dipolar tetrahedral structures
  • derivatives
  • cu
  • energy
  • diffraction

Cite this

Chen, S. Y., Walsh, A., Luo, Y., Yang, J. H., Gong, X. G., & Wei, S. H. (2010). Wurtzite-derived polytypes of kesterite and stannite quaternary chalcogenide semiconductors. Physical Review B, 82(19), [195203]. https://doi.org/10.1103/PhysRevB.82.195203

Wurtzite-derived polytypes of kesterite and stannite quaternary chalcogenide semiconductors. / Chen, S Y; Walsh, Aron; Luo, Y; Yang, J H; Gong, X G; Wei, S H.

In: Physical Review B, Vol. 82, No. 19, 195203, 2010.

Research output: Contribution to journalArticle

Chen, S Y ; Walsh, Aron ; Luo, Y ; Yang, J H ; Gong, X G ; Wei, S H. / Wurtzite-derived polytypes of kesterite and stannite quaternary chalcogenide semiconductors. In: Physical Review B. 2010 ; Vol. 82, No. 19.
@article{b275c219cc52437daca3dec12cbe136c,
title = "Wurtzite-derived polytypes of kesterite and stannite quaternary chalcogenide semiconductors",
abstract = "The I(2)-II-IV-VI(4) quaternary chalcogenide semiconductors (e.g., Cu(2)ZnGeS(4), Cu(2)ZnSnS(4), Cu(2)ZnGeSe(4) Cu(2)CdSnSe(4), and Ag(2)CdGeSe(4)) have been studied for more than 40 years but the nature of their crystal structures has proved contentious. Literature reports exist for the stannite and kesterite mineral structures, which are zinc-blende-derived structures, and wurtzite-stannite, which is a wurtzite-derived structure. In this paper, through a global search based on the valence octet rule (local charge neutrality), we report a wurtzite-derived structure corresponding to the kesterite structure, namely, wurtzite-kesterite (space group Pc), which is the ground state for some I(2)-II-IV-VI(4) compounds, but is easily confused with the wurtzite-stannite space group Pmn2(1)) structure. We show that there is a clear relationship between the properties of the wurtzite-kesterite and zinc-blende-derived kesterite structures, as well as between wurtzite-stannite and stannite. Contributions from the strain and Coulomb energies are found to play an important role in determining the structural stability. The underlying trends can be explained according to the size and ionicity of the group-I, -II, -IV, and -VI atoms. Electronic-structure calculations show that the wurtzite-derived structures have properties similar to the zinc-blende-derived structures, but their band gaps are relatively larger, which has also been observed for binary II-VI semiconductors.",
keywords = "crystals, absorber, nanocrystals, film solar-cells, stability, dipolar tetrahedral structures, derivatives, cu, energy, diffraction",
author = "Chen, {S Y} and Aron Walsh and Y Luo and Yang, {J H} and Gong, {X G} and Wei, {S H}",
year = "2010",
doi = "10.1103/PhysRevB.82.195203",
language = "English",
volume = "82",
journal = "Physical Review B : Condensed Matter and Materials Physics",
issn = "1098-0121",
publisher = "American Physical Society",
number = "19",

}

TY - JOUR

T1 - Wurtzite-derived polytypes of kesterite and stannite quaternary chalcogenide semiconductors

AU - Chen, S Y

AU - Walsh, Aron

AU - Luo, Y

AU - Yang, J H

AU - Gong, X G

AU - Wei, S H

PY - 2010

Y1 - 2010

N2 - The I(2)-II-IV-VI(4) quaternary chalcogenide semiconductors (e.g., Cu(2)ZnGeS(4), Cu(2)ZnSnS(4), Cu(2)ZnGeSe(4) Cu(2)CdSnSe(4), and Ag(2)CdGeSe(4)) have been studied for more than 40 years but the nature of their crystal structures has proved contentious. Literature reports exist for the stannite and kesterite mineral structures, which are zinc-blende-derived structures, and wurtzite-stannite, which is a wurtzite-derived structure. In this paper, through a global search based on the valence octet rule (local charge neutrality), we report a wurtzite-derived structure corresponding to the kesterite structure, namely, wurtzite-kesterite (space group Pc), which is the ground state for some I(2)-II-IV-VI(4) compounds, but is easily confused with the wurtzite-stannite space group Pmn2(1)) structure. We show that there is a clear relationship between the properties of the wurtzite-kesterite and zinc-blende-derived kesterite structures, as well as between wurtzite-stannite and stannite. Contributions from the strain and Coulomb energies are found to play an important role in determining the structural stability. The underlying trends can be explained according to the size and ionicity of the group-I, -II, -IV, and -VI atoms. Electronic-structure calculations show that the wurtzite-derived structures have properties similar to the zinc-blende-derived structures, but their band gaps are relatively larger, which has also been observed for binary II-VI semiconductors.

AB - The I(2)-II-IV-VI(4) quaternary chalcogenide semiconductors (e.g., Cu(2)ZnGeS(4), Cu(2)ZnSnS(4), Cu(2)ZnGeSe(4) Cu(2)CdSnSe(4), and Ag(2)CdGeSe(4)) have been studied for more than 40 years but the nature of their crystal structures has proved contentious. Literature reports exist for the stannite and kesterite mineral structures, which are zinc-blende-derived structures, and wurtzite-stannite, which is a wurtzite-derived structure. In this paper, through a global search based on the valence octet rule (local charge neutrality), we report a wurtzite-derived structure corresponding to the kesterite structure, namely, wurtzite-kesterite (space group Pc), which is the ground state for some I(2)-II-IV-VI(4) compounds, but is easily confused with the wurtzite-stannite space group Pmn2(1)) structure. We show that there is a clear relationship between the properties of the wurtzite-kesterite and zinc-blende-derived kesterite structures, as well as between wurtzite-stannite and stannite. Contributions from the strain and Coulomb energies are found to play an important role in determining the structural stability. The underlying trends can be explained according to the size and ionicity of the group-I, -II, -IV, and -VI atoms. Electronic-structure calculations show that the wurtzite-derived structures have properties similar to the zinc-blende-derived structures, but their band gaps are relatively larger, which has also been observed for binary II-VI semiconductors.

KW - crystals

KW - absorber

KW - nanocrystals

KW - film solar-cells

KW - stability

KW - dipolar tetrahedral structures

KW - derivatives

KW - cu

KW - energy

KW - diffraction

UR - http://www.scopus.com/inward/record.url?scp=78649724371&partnerID=8YFLogxK

UR - http://dx.doi.org/10.1103/PhysRevB.82.195203

U2 - 10.1103/PhysRevB.82.195203

DO - 10.1103/PhysRevB.82.195203

M3 - Article

VL - 82

JO - Physical Review B : Condensed Matter and Materials Physics

JF - Physical Review B : Condensed Matter and Materials Physics

SN - 1098-0121

IS - 19

M1 - 195203

ER -