Finding a junction partner for candidate solar cell absorbers enargite and bournonite from electronic band and lattice matching

Suzanne K. Wallace; Keith T. Butler; Yoyo Hinuma; Aron Walsh

doi:10.1063/1.5079485

Finding a junction partner for candidate solar cell absorbers enargite and bournonite from electronic band and lattice matching

Suzanne K. Wallace, Keith T. Butler, Yoyo Hinuma, Aron Walsh

Department of Materials Science and Engineering

Research output: Contribution to journal › Article › peer-review

18 Citations (Scopus)

Abstract

An essential step in the development of a new photovoltaic (PV) technology is choosing appropriate electron and hole extraction layers to make an efficient device. We recently proposed the minerals enargite ( Cu 3 AsS 4) and bournonite ( CuPbSbS 3) as materials that are chemically stable with desirable optoelectronic properties for use as the absorber layer in a thin-film PV device. For these compounds, spontaneous lattice polarization with internal electric fields - and potential ferroelectricity - may allow for enhanced carrier separation and novel photophysical effects. In this work, we calculate the ionization potentials for non-polar surface terminations and propose suitable partners for forming solar cell heterojunctions by matching the electronic band edges to a set of candidate electrical materials. We then further screen these candidates by matching the lattice constants and identify those that are likely to minimise strain and achieve epitaxy. This two-step screening procedure identified a range of unconventional candidate junction partners including SnS 2, ZnTe, WO 3, and Bi 2 O 3.

Original language	English
Article number	055703
Journal	Journal of Applied Physics
Volume	125
Issue number	5
DOIs	https://doi.org/10.1063/1.5079485
Publication status	Published - 2019 Feb 7

Bibliographical note

Funding Information:
We thank Jake Bowers, Elisabetta Arca, Ji-Sang Park, and Lee Burton for useful discussions. This work has been supported by the Engineering and Physical Sciences Research Council (EPSRC) (Grant Nos. EP/L016354/1 and EP/K016288/1). This work benefited from access to ARCHER, the UK’s national high-performance computing service, which is funded by the Office of Science and Technology through EPSRC’s High End Computing Programme (No. EP/L000202). This work was also supported by a National Research Foundation of Korea (NRF) the Korean government (MSIT) (No. 2018R1C1B6008728).This study used the MacroDensity

Funding Information:
We thank Jake Bowers, Elisabetta Arca, Ji-Sang Park, and Lee Burton for useful discussions. This work has been supported by the Engineering and Physical Sciences Research Council (EPSRC) (Grant Nos. EP/L016354/1 and EP/K016288/1). This work benefited from access to ARCHER, the UK’s national high-performance computing service, which is funded by the Office of Science and Technology through EPSRC’s High End Computing Programme (No. EP/L000202). This work was also supported by a National Research Foundation of Korea (NRF) grant funded by the Korean government (MSIT) (No. 2018R1C1B6008728).

Publisher Copyright:
© 2019 Author(s).

All Science Journal Classification (ASJC) codes

Physics and Astronomy(all)

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This output contributes to the following UN Sustainable Development Goals (SDGs)

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title = "Finding a junction partner for candidate solar cell absorbers enargite and bournonite from electronic band and lattice matching",

abstract = "An essential step in the development of a new photovoltaic (PV) technology is choosing appropriate electron and hole extraction layers to make an efficient device. We recently proposed the minerals enargite ( Cu 3 AsS 4) and bournonite ( CuPbSbS 3) as materials that are chemically stable with desirable optoelectronic properties for use as the absorber layer in a thin-film PV device. For these compounds, spontaneous lattice polarization with internal electric fields - and potential ferroelectricity - may allow for enhanced carrier separation and novel photophysical effects. In this work, we calculate the ionization potentials for non-polar surface terminations and propose suitable partners for forming solar cell heterojunctions by matching the electronic band edges to a set of candidate electrical materials. We then further screen these candidates by matching the lattice constants and identify those that are likely to minimise strain and achieve epitaxy. This two-step screening procedure identified a range of unconventional candidate junction partners including SnS 2, ZnTe, WO 3, and Bi 2 O 3.",

author = "Wallace, {Suzanne K.} and Butler, {Keith T.} and Yoyo Hinuma and Aron Walsh",

note = "Funding Information: We thank Jake Bowers, Elisabetta Arca, Ji-Sang Park, and Lee Burton for useful discussions. This work has been supported by the Engineering and Physical Sciences Research Council (EPSRC) (Grant Nos. EP/L016354/1 and EP/K016288/1). This work benefited from access to ARCHER, the UK{\textquoteright}s national high-performance computing service, which is funded by the Office of Science and Technology through EPSRC{\textquoteright}s High End Computing Programme (No. EP/L000202). This work was also supported by a National Research Foundation of Korea (NRF) the Korean government (MSIT) (No. 2018R1C1B6008728).This study used the MacroDensity Funding Information: We thank Jake Bowers, Elisabetta Arca, Ji-Sang Park, and Lee Burton for useful discussions. This work has been supported by the Engineering and Physical Sciences Research Council (EPSRC) (Grant Nos. EP/L016354/1 and EP/K016288/1). This work benefited from access to ARCHER, the UK{\textquoteright}s national high-performance computing service, which is funded by the Office of Science and Technology through EPSRC{\textquoteright}s High End Computing Programme (No. EP/L000202). This work was also supported by a National Research Foundation of Korea (NRF) grant funded by the Korean government (MSIT) (No. 2018R1C1B6008728). Publisher Copyright: {\textcopyright} 2019 Author(s).",

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AU - Walsh, Aron

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N2 - An essential step in the development of a new photovoltaic (PV) technology is choosing appropriate electron and hole extraction layers to make an efficient device. We recently proposed the minerals enargite ( Cu 3 AsS 4) and bournonite ( CuPbSbS 3) as materials that are chemically stable with desirable optoelectronic properties for use as the absorber layer in a thin-film PV device. For these compounds, spontaneous lattice polarization with internal electric fields - and potential ferroelectricity - may allow for enhanced carrier separation and novel photophysical effects. In this work, we calculate the ionization potentials for non-polar surface terminations and propose suitable partners for forming solar cell heterojunctions by matching the electronic band edges to a set of candidate electrical materials. We then further screen these candidates by matching the lattice constants and identify those that are likely to minimise strain and achieve epitaxy. This two-step screening procedure identified a range of unconventional candidate junction partners including SnS 2, ZnTe, WO 3, and Bi 2 O 3.

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Finding a junction partner for candidate solar cell absorbers enargite and bournonite from electronic band and lattice matching

Abstract

Bibliographical note

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UN SDGs

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