Interface properties of CsPbBr${}_3$ /CsPbI${}_3$ perovskite heterostructure for solar cell

Abstract

We explore the interface properties of perovskite heterostructure CsPbBr${}_3$/CsPbI${}_3$ through first-principles calculations. The structural interface is formed by the bonding of Cs-Br and Cs-I with bond length of $\sim$4.106 and 3.922 Å. 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.

12 pages, 6 figures

References in corpus (3)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Van der Waals bonding in layered compounds from advanced first-principles calculations
• Band-Order Anomaly at the γ-Al2O3/SrTiO3 Interface Drives the Electron-Mobility Boost