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Engineering Valence Band Dispersion for High Mobility p-Type Semiconductors

Williamson, BAD; Buckeridge, J; Brown, J; Ansbro, S; Palgrave, RG; Scanlon, DO; (2016) Engineering Valence Band Dispersion for High Mobility p-Type Semiconductors. Chemistry of Materials 10.1021/acs.chemmater.6b03306. (In press). Green open access

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Abstract

The paucity of high performance transparent p-type semiconductors has been a stumbling block for the electronics industry for decades, effectively hindering the route to efficient transparent devices based on p–n junctions. Cu-based oxides and subsequently Cu-based oxychalcogenides have been heavily studied as affordable, earth-abundant p-type transparent semiconductors, where the mixing of the Cu 3d states with the chalcogenide 2p states at the top of the valence band encourages increased valence band dispersion. In this article, we extend this mixing concept further, by utilizing quantum chemistry techniques to investigate ternary copper phosphides as potential high mobility p-type materials. We use hybrid density functional theory to examine a family of phosphides, namely, MCuP (M = Mg, Ca, Sr, Ba) which all possess extremely disperse valence band maxima, comparable to the dispersion of excellent industry standard n-type transparent conducting oxides. As a proof of concept, we synthesized and characterized powders of CaCuP, showing that they display high levels of p-type conductivity, without any external acceptor dopant. Lastly, we discuss the role of Cu-coordination in promoting valence band dispersion and provide design principles for producing degenerate p-type materials.

Type: Article
Title: Engineering Valence Band Dispersion for High Mobility p-Type Semiconductors
Open access status: An open access version is available from UCL Discovery
DOI: 10.1021/acs.chemmater.6b03306
Publisher version: http://dx.doi.org/10.1021/acs.chemmater.6b03306
Language: English
Additional information: This is an open access article published under a Creative Commons Attribution (CC-BY) License, which permits unrestricted use, distribution and reproduction in any medium, provided the author and source are cited.
UCL classification: UCL
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/1527388
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