Tuning the electronic band gap of Cu2O via transition metal doping for improved photovoltaic applications

Zivkovic, Aleksandar ORCID: https://orcid.org/0000-0003-1347-6203, Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004 and de Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 2019. Tuning the electronic band gap of Cu2O via transition metal doping for improved photovoltaic applications. Physical Review Materials 3 (11) , 115202. 10.1103/PhysRevMaterials.3.115202

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Abstract

Cu 2 O is a widely known p -type semiconductor with a band-gap value suitable for photovoltaic applications. However, due to its parity-forbidden nature of the first interband transition and high carrier recombination currents, Cu 2 O has failed to reach commercial application. Hybrid density functional theory has been used to study the effect of transition metal dopants on the electronic and optical properties of Cu 2 O . Substitutional transition metal dopants, incorporated on the copper site, allow band-gap tunability by creating a range of defect states in the electronic structure, from shallow levels to deep intermediate bands. The preferred position of the dopants is in the vicinity of copper vacancies, which are naturally found in Cu 2 O and are responsible for its p -type conductivity. Impurity levels created via extrinsic transition metal dopants increase substantially the capacity of Cu 2 O to absorb light, reaching values close to 10%. First row transition metal dopants thus show potential for considerable improvement of the overall photovoltaic performance of Cu 2 O .

Item Type:	Article
Date Type:	Publication
Status:	Published
Schools:	Advanced Research Computing @ Cardiff (ARCCA) Cardiff Catalysis Institute (CCI) Chemistry
Publisher:	American Physical Society
ISSN:	2475-9953
Funders:	EPSRC
Date of First Compliant Deposit:	29 November 2019
Date of Acceptance:	28 October 2019
Last Modified:	05 Aug 2024 15:16
URI:	https://orca.cardiff.ac.uk/id/eprint/127242

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