@article{3e6a00e9f5ea4ee8abdc152acd18034b,
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).",
year = "2019",
month = feb,
day = "7",
doi = "10.1063/1.5079485",
language = "English",
volume = "125",
journal = "Journal of Applied Physics",
issn = "0021-8979",
publisher = "American Institute of Physics",
number = "5",
}