Repository logo

Research data supporting ‘Investigation of singlet fission-halide perovskite interfaces’.

No Thumbnail Available



Change log


Stranks, Samuel D 
Monserrat, Bartomeu 


Experimental data of change of tetracene and halide perovskite photoluminescence with applied magnetic field, a spectrum of a bilayer and time resolved photoluminescence when exiting and measuring at different wavelengths.

Modelling results of:

i) The change in the density functional theory (DFT)-level bandgap with number of repeating tetracene units in different directions and associated inputs and outputs from DFT codes.

ii) Input and output of calculations DFT and post-DFT calculations of singlet and triplet states in bulk tetracene.

iii) The change in the DFT-level bandgap of CsPbI3 with number of repeating units, for both CsI and PbI2 terminations. Associated input and outputs from DFT calculations.

iv) Projected density of states for a tetracene molecule on the surface of a halide perovskite (with different orientations). Associated input and outputs from DFT calculations.

v) Projected density of states for tetracene/halide perovskite bilayers (with different orientations of tetracene and surface terminations of the halide perovskite). Associated input and outputs from DFT calculations.

vi) The difference in DFT and post-DFT energy levels calculated for toy models of tetracene on halide perovskite (both CsI and PbI2 surface terminations). Associated input and outputs from DFT and post-DFT calculations.


Software / Usage instructions

.cell, .param and .castep files are codes for CASTEP. Files with ‘scf’ in the title are input or output codes for Quantum Espresso. All other computational files work with Yambo.


Halide perovskite, singlet fission, solar cell, density functional theory, interface, spectroscopy, time resolved photoluminescence, post-DFT excited state calculations


A.R.B. acknowledges funding from a Winton Studentship, Oppenheimer Studentship and the Engineering and Physical Sciences Research Council (EPSRC) Doctoral Training Centre in Photovoltaics (CDT-PV). A.R.B. thanks all the support from the Yambo community forum, especially Daniele Varsano. A.R.B. acknowledged Matthew Klug, Rohit Prasanna, Thomas Feurer and Edoardo Ruggeri for fabrication of low-bandgap halide perovskites and copper indium gallium selenide thin films. S.D.S. acknowledges the Royal Society and Tata Group (UF150033) and the EPSRC (EP/R023980/1, EP/T02030X/1, EP/S030638/1). BM acknowledges support from a UKRI Future Leaders Fellowship (Grant No. MR/V023926/1), from the Gianna Angelopoulos Programme for Science, Technology, and Innovation, and from the Winton Programme for the Physics of Sustainability. This work was performed using resources provided by the Cambridge Service for Data Driven Discovery (CSD3) operated by the University of Cambridge Research Computing Service (, provided by Dell EMC and Intel using Tier-2 funding from the Engineering and Physical Sciences Research Council (capital grant EP/P020259/1), and DiRAC funding from the Science and Technology Facilities Council (