Design of quaternary chalcogenide photovoltaic absorbers through cation mutation

Aron Walsh, Su Huai Wei, Shiyou Chen, X. G. Gong

Research output: Chapter in Book/Report/Conference proceedingConference contribution

12 Citations (Scopus)

Abstract

Design of chalcogenide photovoltaic absorbers is carried out systematically through sequential cation mutation, from binary to ternary to quaternary compounds, using first-principles electronic structure calculations. Several universal trends are identified for two classes of quaternary chalcogenides (I2-II-IV-VI4 and I-III-II2-VI4 systems). For example, the lowest-energy structure always has larger lattice constant a, smaller tetragonal distortion parameter η = c/2a, and larger band gap than the metastable structures for common-row cation mutations. The band structure changes on mutation illustrate that although the band gap decreases from binary II-VI to ternary I-III-VI2 are mostly due to the p-d repulsion in the valence band, the decreases from ternary I-III-VI 2 to quaternary I2-II-IV-VI4 chalcogenides are due to the downshift in the conduction band caused by the wavefunction localization on the group IV cation site. We find that I2-II-IV- VI4 compounds are more stable in the kesterite structure, whereas the widely-assumed stannite structure reported in the literature is most likely due to partial disorder in the I-II (001) layer of the kesterite phase. Ten compounds are predicted have band gaps close to the 1 to 2 eV energy window suitable for photovoltaics.

Original languageEnglish
Title of host publication2009 34th IEEE Photovoltaic Specialists Conference, PVSC 2009
Pages1875-1878
Number of pages4
DOIs
Publication statusPublished - 2009 Dec 1
Event2009 34th IEEE Photovoltaic Specialists Conference, PVSC 2009 - Philadelphia, PA, United States
Duration: 2009 Jun 72009 Jun 12

Publication series

NameConference Record of the IEEE Photovoltaic Specialists Conference
ISSN (Print)0160-8371

Other

Other2009 34th IEEE Photovoltaic Specialists Conference, PVSC 2009
CountryUnited States
CityPhiladelphia, PA
Period09/6/709/6/12

Fingerprint

Chalcogenides
Energy gap
Positive ions
Wave functions
Valence bands
Conduction bands
Band structure
Lattice constants
Electronic structure

All Science Journal Classification (ASJC) codes

  • Control and Systems Engineering
  • Industrial and Manufacturing Engineering
  • Electrical and Electronic Engineering

Cite this

Walsh, A., Wei, S. H., Chen, S., & Gong, X. G. (2009). Design of quaternary chalcogenide photovoltaic absorbers through cation mutation. In 2009 34th IEEE Photovoltaic Specialists Conference, PVSC 2009 (pp. 1875-1878). [5411555] (Conference Record of the IEEE Photovoltaic Specialists Conference). https://doi.org/10.1109/PVSC.2009.5411555
Walsh, Aron ; Wei, Su Huai ; Chen, Shiyou ; Gong, X. G. / Design of quaternary chalcogenide photovoltaic absorbers through cation mutation. 2009 34th IEEE Photovoltaic Specialists Conference, PVSC 2009. 2009. pp. 1875-1878 (Conference Record of the IEEE Photovoltaic Specialists Conference).
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Walsh, A, Wei, SH, Chen, S & Gong, XG 2009, Design of quaternary chalcogenide photovoltaic absorbers through cation mutation. in 2009 34th IEEE Photovoltaic Specialists Conference, PVSC 2009., 5411555, Conference Record of the IEEE Photovoltaic Specialists Conference, pp. 1875-1878, 2009 34th IEEE Photovoltaic Specialists Conference, PVSC 2009, Philadelphia, PA, United States, 09/6/7. https://doi.org/10.1109/PVSC.2009.5411555

Design of quaternary chalcogenide photovoltaic absorbers through cation mutation. / Walsh, Aron; Wei, Su Huai; Chen, Shiyou; Gong, X. G.

2009 34th IEEE Photovoltaic Specialists Conference, PVSC 2009. 2009. p. 1875-1878 5411555 (Conference Record of the IEEE Photovoltaic Specialists Conference).

Research output: Chapter in Book/Report/Conference proceedingConference contribution

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Walsh A, Wei SH, Chen S, Gong XG. Design of quaternary chalcogenide photovoltaic absorbers through cation mutation. In 2009 34th IEEE Photovoltaic Specialists Conference, PVSC 2009. 2009. p. 1875-1878. 5411555. (Conference Record of the IEEE Photovoltaic Specialists Conference). https://doi.org/10.1109/PVSC.2009.5411555