Electronic Structure and Surface Properties of Copper Thiocyanate: A Promising Hole Transport Material for Organic Photovoltaic Cells

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 ba...

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Bibliographic Details
Published in:	Materials Vol. 13; no. 24; p. 5765
Main Authors:	Odeke, Bonaventure A, Chung, Gyang D, Fajemisin, Jesutofunmi A, Suraj, Kabir S, Tonui, Denis K, Tobi, Ayinla R, Bewaale, Thomas C, Ajibola, Jamiu A, Dzade, Nelson Y
Format:	Journal Article
Language:	English
Published:	Switzerland MDPI 17-12-2020 MDPI AG
Subjects:	copper thiocyanate (CuSCN) dimethyl sulfoxide (DMSO) electronic structure hole transport layer (HTL) work function XPS valence band spectra hole transport layer (HTL) work function XPS valence band spectra electronic structure dimethyl sulfoxide (DMSO) density functional theory (DFT) copper thiocyanate (CuSCN)
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Summary:	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 ( = 3.68 eV) with the valence band edge demonstrated to change from being dominated by Cu-3 at soft X-ray ionisation photon energies to Cu-3 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.
Bibliography:	ObjectType-Article-1 SourceType-Scholarly Journals-1 ObjectType-Feature-2 content type line 23
ISSN:	1996-1944 1996-1944
DOI:	10.3390/ma13245765