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First-principles DFT insights into the structural, elastic, and optoelectronic properties of α and β-ZnP2: implications for photovoltaic applications

Živković, Aleksandar, Farkas, Barbara, Uahengo, Veikko, De Leeuw, Nora H and Dzade, Nelson Y 2019. First-principles DFT insights into the structural, elastic, and optoelectronic properties of α and β-ZnP2: implications for photovoltaic applications. Journal of Physics: Condensed Matter 31 (26) , 265501. 10.1088/1361-648X/ab111c

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Abstract

and chemical durability, and have electronic properties ideal for optoelectronic applications. Among them, zinc diphosphide (ZnP2) is a promising earth-abundant absorber material for solar energy conversion. We have investigated the structural, mechanical, and optoelectronic properties of both the tetragonal (α) and monoclinic (β) phases of ZnP2 using standard, Hubbard-corrected and screened hybrid density functional theory methods. Through the analysis of bond character, band gap nature, and absorption spectra, we show that there exist two polymorphs of the β phase (denoted as β 1 and β 2) with distinct differences in the photovoltaic potential. While β 1 exhibits the characteristics of metallic compounds, β 2 is a semiconductor with predicted thin-film photovoltaic absorbing efficiency of almost 10%. The α phase is anticipated to be an indirect gap material with a calculated efficiency limited to only 1%. We have also analysed and gained insights into the electron localization function, projected density of states and projected crystal orbital Hamilton populations for the analogue bonds between the α and β-ZnP2. In light of these calculations, a number of previous discrepancies have been solved and a solid ground for future employment of zinc diphosphides in photovoltaics has been established.

Item Type: Article
Date Type: Publication
Status: Published
Schools: Chemistry
Cardiff Catalysis Institute (CCI)
Publisher: IOP Publishing: Hybrid Open Access
ISSN: 0953-8984
Funders: EPSRC, Cardiff University
Date of First Compliant Deposit: 13 June 2019
Date of Acceptance: 19 March 2019
Last Modified: 10 Sep 2019 14:55
URI: http://orca-mwe.cf.ac.uk/id/eprint/123426

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