Interface properties of CsPbBr3/CsPbI3 perovskite heterostructure for solar cell

Kumar, J and Hembram, KPSS (2022) Interface properties of CsPbBr3/CsPbI3 perovskite heterostructure for solar cell. In: Physica B: Condensed Matter, 625 .

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Abstract

We explore the interface properties of perovskite heterostructure CsPbBr3/CsPbI3 through first-principles calculations. The structural interface is formed by the bonding of Cs-Br and Cs-I with bond length of �4.106 and 3.922 à . The upshift of Goldsmith tolerance factor in the range 0.8<t<1 from t<0.8 is revealed for the bi-layer interface, from bulk, reflecting the structural rearrangement from anisotropy to isotropy in confinement. The band gap arises mainly due to the energy difference of I-5p orbital than that of Br-4p at the valence band and Pb-6p at the conduction band. Heavier halide shows the red shift in the absorption spectra, for the pristine monolayer component. For the bilayer geometry, iodine contribution is more observed than that of bromine and the underlying interface properties may be useful for solar cell devices application. © 2021 Elsevier B.V.

Item Type:	Journal Article
Publication:	Physica B: Condensed Matter
Publisher:	Elsevier B.V.
Additional Information:	The copyright for this article belongs to Elsevier B.V.
Keywords:	Blue shift; Bond length; Calculations; Cesium compounds; Energy gap; Iodine compounds; Lead compounds; Perovskite; Perovskite solar cells; Red Shift, Bi-layer; Energy differences; First principle calculations; Heavier halides; Interface property; Layer interfaces; Orbitals; Structural interface; Structural rearrangement; Tolerance factor, Bromine compounds
Department/Centre:	Division of Physical & Mathematical Sciences > Instrumentation Appiled Physics
Date Deposited:	03 Dec 2021 08:42
Last Modified:	03 Dec 2021 08:42
URI:	http://eprints.iisc.ac.in/id/eprint/70600

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