Stability and electronic properties of planar defects in quaternary I2-II-IV-VI4 semiconductors

Ji Sang Park, Sunghyun Kim, Aron Walsh

Research output: Contribution to journalArticle

Abstract

Extended defects such as stacking faults and anti-site domain boundaries can perturb the band edges in Cu2ZnSnS4 and Cu2ZnSnSe4, acting as a weak electron barrier or a source for electron capture, respectively. In order to find ways to prohibit the formation of planar defects, we investigated the effect of chemical substitution on the stability of the intrinsic stacking fault and metastable polytypes and analyzed their electrical properties. Substitution of Ag for Cu makes stacking faults less stable, whereas the other substitutions (Cd and Ge) promote their formation. Ge substitution has no effect on the electron barrier of the intrinsic stacking fault, but Cd substitution reduces the barrier energy, and Ag substitution enhances electron capture by the stacking fault. While Cd substitution stabilizes the stannite structure, chemical substitutions make the primitive-mixed CuAu structure less stable with respect to the ground-state kesterite structure.

Original languageEnglish
Article number165705
JournalJournal of Applied Physics
Volume124
Issue number16
DOIs
Publication statusPublished - 2018 Oct 28

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substitutes
crystal defects
defects
electronics
electron capture
electrons
electrical properties
ground state
energy

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)

Cite this

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abstract = "Extended defects such as stacking faults and anti-site domain boundaries can perturb the band edges in Cu2ZnSnS4 and Cu2ZnSnSe4, acting as a weak electron barrier or a source for electron capture, respectively. In order to find ways to prohibit the formation of planar defects, we investigated the effect of chemical substitution on the stability of the intrinsic stacking fault and metastable polytypes and analyzed their electrical properties. Substitution of Ag for Cu makes stacking faults less stable, whereas the other substitutions (Cd and Ge) promote their formation. Ge substitution has no effect on the electron barrier of the intrinsic stacking fault, but Cd substitution reduces the barrier energy, and Ag substitution enhances electron capture by the stacking fault. While Cd substitution stabilizes the stannite structure, chemical substitutions make the primitive-mixed CuAu structure less stable with respect to the ground-state kesterite structure.",
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Stability and electronic properties of planar defects in quaternary I2-II-IV-VI4 semiconductors. / Park, Ji Sang; Kim, Sunghyun; Walsh, Aron.

In: Journal of Applied Physics, Vol. 124, No. 16, 165705, 28.10.2018.

Research output: Contribution to journalArticle

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AB - Extended defects such as stacking faults and anti-site domain boundaries can perturb the band edges in Cu2ZnSnS4 and Cu2ZnSnSe4, acting as a weak electron barrier or a source for electron capture, respectively. In order to find ways to prohibit the formation of planar defects, we investigated the effect of chemical substitution on the stability of the intrinsic stacking fault and metastable polytypes and analyzed their electrical properties. Substitution of Ag for Cu makes stacking faults less stable, whereas the other substitutions (Cd and Ge) promote their formation. Ge substitution has no effect on the electron barrier of the intrinsic stacking fault, but Cd substitution reduces the barrier energy, and Ag substitution enhances electron capture by the stacking fault. While Cd substitution stabilizes the stannite structure, chemical substitutions make the primitive-mixed CuAu structure less stable with respect to the ground-state kesterite structure.

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