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Computationally Driven Discovery of Layered Quinary Oxychalcogenides: Potential p-Type Transparent Conductors?

Williamson, BAD; Limburn, GJ; Watson, GW; Hyett, G; Scanlon, DO; (2020) Computationally Driven Discovery of Layered Quinary Oxychalcogenides: Potential p-Type Transparent Conductors? Matter 10.1016/j.matt.2020.05.020. (In press). Green open access

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Abstract

n-type transparent conductors (TCs) are key materials in the modern optoelectronics industry. Despite years of research, the development of a high-performance p-type TC has lagged far behind that of its n-type counterparts, delaying the advent of “transparent electronics”-based p-n junctions. Here, we propose the layered oxysulfide [Cu2S2][Sr3Sc2O5] as a structural motif for discovering p-type TCs. We have used density functional theory to screen 24 compositions based on this motif in terms of their thermodynamic and dynamic stability and their electronic structure, thus predicting two p-type TCs and eight other stable systems with semiconductor properties. Following our predictions, we have successfully synthesized our best candidate p-type TC, [Cu2S2][Ba3Sc2O5], which displays structural and optical properties that validate our computational models. It is expected that the design principles emanating from this analysis will move the field closer to the realization of a high figure-of-merit p-type TC.

Type: Article
Title: Computationally Driven Discovery of Layered Quinary Oxychalcogenides: Potential p-Type Transparent Conductors?
Open access status: An open access version is available from UCL Discovery
DOI: 10.1016/j.matt.2020.05.020
Publisher version: https://doi.org/10.1016/j.matt.2020.05.020
Language: English
Additional information: This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/)
Keywords: mixed anion semiconductors, transparent conductors, p-type, inorganic, photocatalysts, photovoltaics, DFT, materials prediction, oxychalcogenides, layered compounds
UCL classification: UCL
UCL > Provost and Vice Provost Offices
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry
URI: https://discovery.ucl.ac.uk/id/eprint/10106527
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