Data for: Candidate Replacements for Lead in CH3NH3PbI3 from First Principles Calculations

Published: 25-08-2018| Version 1 | DOI: 10.17632/jnmx23dzf9.1
Richard Hennig


Density functional theory calculations of the electronic structure and optical absorption for the orthorhombic phase of the hybrid organic-inorganic perovskites with various cation substitutions and for three different exchange-correlation functionals with and without including spin-orbit coupling interactions.