Modeling the high-temperature phase coexistence region of mixed transition metal oxides from ab initio calculations

Autor: Suzanne K. Wallace, Ambroise van Roekeghem, Anton S. Bochkarev, Javier Carrasco, Alexander Shapeev, Natalio Mingo

Publikováno v: Physical Review Research, Vol 3, Iss 1, p 013139 (2021)

Accurate knowledge of phase coexistence regions, i.e., solubility gaps (SGs), is key to the development of mixed transition metal oxides for various applications, such as thermochemical energy storage, or catalysis. However, predicting a SG from firs

Externí odkaz: https://doaj.org/article/cc148de05c5242dd98708766e0d17703

Vibrational spectra and lattice thermal conductivity of kesterite-structured Cu2ZnSnS4 and Cu2ZnSnSe4

Autor: Jonathan M. Skelton, Adam J. Jackson, Mirjana Dimitrievska, Suzanne K. Wallace, Aron Walsh

Publikováno v: APL Materials, Vol 3, Iss 4, Pp 041102-041102-6 (2015)

Cu2ZnSnS4 (CZTS) is a promising material for photovoltaic and thermoelectric applications. Issues with quaternary semiconductors include chemical disorder (e.g., Cu–Zn antisites) and disproportionation into secondary phases (e.g., ZnS and Cu2SnS3).

Externí odkaz: https://doaj.org/article/f13d0f3a7bcb4ed2ae5a415bb2bf7c8d

Atomistic insights into the order–disorder transition in Cu2ZnSnS4 solar cells from Monte Carlo simulations

Autor: Aron Walsh, Jarvist M. Frost, Suzanne K. Wallace

Publikováno v: Wallace, S 2019, ' Atomistic insights into the order–disorder transition in Cu2ZnSnS4 solar cells from Monte Carlo simulations ', Journal of Materials Chemistry A, vol. 7, no. 1, pp. 312-321 . https://doi.org/10.1039/C8TA04812F

Kesterite-structured Cu2ZnSnS4 (CZTS) is an earth-abundant and non-toxic semiconductor that is being studied for use as the absorber layer in thin-film solar cells. Currently, the power-conversion efficiencies of this technology fall short of the req

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::299ec0bb8c78d1fd0c2ff451e165ebae
https://doi.org/10.1039/c8ta04812f

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

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

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 (\enargite) and bournonite (\bournonite) as

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::324f869dd536043c58a1e388406ab529
http://hdl.handle.net/10044/1/70023

Thermodynamically Limited Cu-Zn Order in Cu2ZnSnS4 from Monte Carlo Simulations

Autor: Aron Walsh, Jarvist M. Frost, Suzanne K. Wallace

Kesterite-structured Cu2ZnSnS4 (CZTS) is a semiconductor that is being studied for use as the absorber layer in thin-film solar cells. Currently the power-conversion efficiencies of this technology fall short of the requirements for commercialisation

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::7ac2d9b8c36aba201c84a5a307285ba3
https://doi.org/10.26434/chemrxiv.6326021.v1