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

Research output: Contribution to journalArticlepeer-review

13 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 languageEnglish
Article number055703
JournalJournal of Applied Physics
Volume125
Issue number5
DOIs
Publication statusPublished - 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)

Fingerprint

Dive into the research topics of 'Finding a junction partner for candidate solar cell absorbers enargite and bournonite from electronic band and lattice matching'. Together they form a unique fingerprint.

Cite this