Erratum: Wurtzite-derived polytypes of kesterite and stannite quaternary chalcogenide semiconductors [Phys. Rev. B<b>82</b>, 195203 (2010)]

Chen, Shiyou; Walsh, Aron; Luo, Ye; Yang, Ji; Gong, Xin; Wei, Su‐Huai

doi:10.1103/physrevb.83.159904

Cited by 90 publications

(150 citation statements)

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“…It is generally accepted that SFs in zinc-blende structure (ABC) can be understood as a thin wurtzite layer (AB) surrounded by zinc-blende grains, and this results in an electron barrier because of the type-II band offset between wurtzite and zinc-blende structures [34,35], which is also found in the multicomponent semiconductors. Our result is also consistent with the higher band gap of wurtzite-kesterite CZTS than kesterite CZTS and group theory analysis [36].…”

Section: B Stacking Faultssupporting

confidence: 91%

Opposing effects of stacking faults and antisite domain boundaries on the conduction band edge in kesterite quaternary semiconductors

Park

Kim

Walsh

2018

Phys. Rev. Materials

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We investigated stability and the electronic structure of extended defects including antisite domain boundaries and stacking faults in the kesterite-structured semiconductors, Cu 2 ZnSnS 4 (CZTS) and Cu 2 ZnSnSe 4 (CZTSe). Our hybrid density functional theory calculations show that stacking faults in CZTS and CZTSe induce a higher conduction band edge than the bulk counterparts, and thus the stacking faults act as electron barriers. Antisite domain boundaries, however, accumulate electrons as the conduction band edge is reduced in energy, having an opposite role. An Ising model was constructed to account for the stability of stacking faults, which shows the nearest-neighbor interaction is stronger in the case of the selenide.

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Section: B Stacking Faultssupporting

confidence: 91%

Opposing effects of stacking faults and antisite domain boundaries on the conduction band edge in kesterite quaternary semiconductors

Park

Kim

Walsh

2018

Phys. Rev. Materials

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“…The Sn 4d and Ge 3d electrons were treated as valence electrons and the spin-orbit coupling (SOC) was included in the calculations of electronic structures. Theoretically, the zinc-blend-derived kesterite (KS) structures [space group I4 , Figure 1(a)] have been shown to be the most stable structures for the Cu Zn IV VI systems 16 due to the small strain energy and more negative Madelung energy. [17][18][19][20] The zinc-blend-derived stannite (ST) structures [space group I4 2 , Figure 1(b) ] are slightly less stable than the kesterite (KS) structures, and the KS and ST ordering may coexist in the synthesized samples.…”

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confidence: 99%

First-principles study on the effective masses of zinc-blend-derived Cu2Zn−IV−VI4 (IV = Sn, Ge, Si and VI = S, Se)

Liu

Chen

Zhai

et al. 2012

Journal of Applied Physics

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The electron and hole effective masses of kesterite (KS) and stannite (ST) structured Cu Zn IV VI (IV = Sn, Ge, Si and VI = S, Se) semiconductors are systematically studied using first-principles calculations. We find that the electron effective masses are almost isotropic, while strong anisotropy is observed for the hole effective mass. The electron effective masses are typically much smaller than the hole effective masses for all studied compounds. The ordering of the topmost three valence bands and the corresponding hole effective masses of the KS and ST structures are different due to the different sign of the crystal-field splitting. The electron and hole effective masses of Se-based compounds are significantly smaller compared to the corresponding S-based compounds. They also decrease as the atomic number of the group IV elements (Si, Ge, Sn) increases, but the decrease is less notable than that caused by the substitution of S by Se.

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“…The alloys Cu 2 ZnSnS x Se 1−x have optimal gaps according to the Shockley-Queisser limit and their use as absorbers in thin film solar cells is getting established by a growing energy conversion efficiency (almost 10% 1,2 for lab cells). However, the understanding of the properties of the different phases of Cu 2 ZnSnS 4 and Cu 2 ZnSnSe 4 is still rather superficial, and only few recent studies have addressed their structural, [3][4][5] electronic, 3,4,6 and defect properties.…”

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Band structures of Cu2ZnSnS4 and Cu2ZnSnSe4 from many-body methods

Botti

Kammerlander

Marques

2011

Applied Physics Letters

119

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We calculate the band structures of kesterite and stannite Cu 2 ZnSnS 4 and Cu 2 ZnSnSe 4 , using a state-ofthe-art self-consistent GW approach. Our accurate quasiparticle states allow to discuss: the dependence of the gap on the anion displacement; the key-role of the non-locality of the exchange-correlation potential to obtain good structural parameters; the reliability of less expensive hybrid functional and GGA+U approaches. In particular, we show that even if the band gap is correctly reproduced by hybrid functionals, the bandedge corrections are in disagreement with self-consistent GW results, which has decisive implications for the positioning of the defect levels in the band gap.

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Erratum: Wurtzite-derived polytypes of kesterite and stannite quaternary chalcogenide semiconductors [Phys. Rev. B82, 195203 (2010)]

Cited by 90 publications

References 0 publications

Opposing effects of stacking faults and antisite domain boundaries on the conduction band edge in kesterite quaternary semiconductors

Opposing effects of stacking faults and antisite domain boundaries on the conduction band edge in kesterite quaternary semiconductors

First-principles study on the effective masses of zinc-blend-derived Cu2Zn−IV−VI4 (IV = Sn, Ge, Si and VI = S, Se)

Band structures of Cu2ZnSnS4 and Cu2ZnSnSe4 from many-body methods

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