Odeke, Bonaventure A., Chung, Gyang D., Fajemisin, Jesutofunmi A., Suraj, Kabir S., Tonui, Denis K., Tobi, Ayinla R., Bewaale, Thomas C., Ajibola, Jamiu A. and Dzade, Nelson Y. ORCID: https://orcid.org/0000-0001-7733-9473 2020. Electronic structure and surface properties of copper thiocyanate: a promising hole transport material for organic photovoltaic cells. Materials 13 (24) , 5765. 10.3390/ma13245765 |
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Abstract
Considering the significance of hexagonal copper thiocyanate (β-CuSCN) in several optoelectronic technologies and applications, it is essential to investigate its electronic structure and surface properties. Herein, we have employed density functional theory (DFT) calculations to characterise the band structure, density of states, and the energy-dependent X-ray photoelectron (XPS) valence band spectra at variable excitation energies of β-CuSCN. The surface properties in the absence and presence of dimethyl sulfoxide (DMSO), a solvent additive for improving perovskite solar cells’ power conversion efficiency, have also been systematically characterised. β-CuSCN is shown to be an indirect band gap material (Eg = 3.68 eV) with the valence band edge demonstrated to change from being dominated by Cu-3d at soft X-ray ionisation photon energies to Cu-3p at hard X-ray ionisation photon energies. The adsorption energy of dimethyl sulfoxide (DMSO) on the (100) and (110) β-CuSCN surfaces is calculated at −1.12 and −0.91 eV, respectively. The presence of DMSO on the surface is shown to have a stabilisation effect, lowering the surface energy and tuning the work function of the β-CuSCN surfaces, which is desirable for organic solar cells to achieve high power conversion efficiencies. View Full-Text Keywords: copper thiocyanate (CuSCN); hole transport layer (HTL); dimethyl sulfoxide (DMSO); electronic structure; XPS valence band spectra; work function; density functional theory (DFT)
Item Type: | Article |
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Date Type: | Published Online |
Status: | Published |
Schools: | Chemistry Advanced Research Computing @ Cardiff (ARCCA) |
Additional Information: | Attribution 4.0 International (CC BY 4.0) |
Publisher: | MDPI |
ISSN: | 1996-1944 |
Funders: | EPSRC |
Date of First Compliant Deposit: | 4 January 2021 |
Date of Acceptance: | 14 December 2020 |
Last Modified: | 06 May 2023 01:03 |
URI: | https://orca.cardiff.ac.uk/id/eprint/137253 |
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