Electronic Structure Insights into the Tunable Luminescence of CuAlxFe1- xS2/ZnS Nanocrystals

Yadav, R and Bhattacharyya, B and Saha, SK and Dutta, P and Roy, P and Rajasekar, GP and Narayan, A and Pandey, A (2021) Electronic Structure Insights into the Tunable Luminescence of CuAlxFe1- xS2/ZnS Nanocrystals. In: Journal of Physical Chemistry C .

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Abstract

We describe the electronic structure and spectroscopic properties of CuAlxFe1-xS2 nanocrystals and their core/shell structures. The as-synthesized CuAlxFe1-xS2 core exhibits a tetragonal chalcopyrite structure. The core material exhibits tunable band gap that spans the entire visible to near-infrared spectrum, from 3.48 to 0.53 eV. This tunability is achieved by varying the mole fraction of aluminum and iron from 1:0 to 0:1. The band gap variation with composition deviates from Vegard's law and corresponds to a bowing coefficient of 1.59 eV. Our observations are interpreted using density functional theoretical calculations. In particular, we find that the significant bowing is well accounted for through significant localization of the Fe electronic states. Most significantly, CuAlxFe1-xS2 shows photoluminescence upon making a shell of zinc sulfide, which is tunable from 400 to 1400 nm (3.1 to 0.89 eV). CuAlxFe1-xS2/ZnS are until date the only visible-infrared tunable nanocrystal fluorophore composed entirely of earth abundant elements with atomic numbers 30 and lower. © 2021 American Chemical Society.

Item Type:	Journal Article
Publication:	Journal of Physical Chemistry C
Publisher:	American Chemical Society
Additional Information:	The copyright of this article belongs to American Chemical Society
Keywords:	Aluminum compounds; Atoms; Copper compounds; Coremaking; Density functional theory; Electronic structure; Energy gap; II-VI semiconductors; Infrared devices; Nanocrystals; Near infrared spectroscopy; Zinc sulfide, Band gap variation; Core/shell structure; Density functionals; Near infrared spectra; Spectroscopic property; Tetragonal chalcopyrite structure; Theoretical calculations; Tunable luminescences, Sulfur compounds
Department/Centre:	Division of Chemical Sciences > Solid State & Structural Chemistry Unit
Date Deposited:	26 Feb 2021 06:21
Last Modified:	24 Mar 2023 09:34
URI:	https://eprints.iisc.ac.in/id/eprint/68030

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