Cardiff University | Prifysgol Caerdydd ORCA
Online Research @ Cardiff 
WelshClear Cookie - decide language by browser settings

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

Živković, Aleksandar ORCID: https://orcid.org/0000-0003-1347-6203, Farkas, Barbara, Uahengo, Veikko, De Leeuw, Nora H ORCID: https://orcid.org/0000-0002-8271-0545 and Dzade, Nelson Y ORCID: https://orcid.org/0000-0001-7733-9473 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) , -. 10.1088/1361-648X/ab111c

[thumbnail of Živković_2019_J._Phys.__Condens._Matter_31_265501 FINAL.pdf]
Preview
PDF - Published Version
Available under License Creative Commons Attribution.

Download (2MB) | Preview

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
Advanced Research Computing @ Cardiff (ARCCA)
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: 04 May 2023 06:25
URI: https://orca.cardiff.ac.uk/id/eprint/123426

Citation Data

Cited 3 times in Scopus. View in Scopus. Powered By Scopus® Data

Actions (repository staff only)

Edit Item Edit Item

Downloads

Downloads per month over past year

View more statistics