Abstract
The electronic structure of hybrid perovskite MAPbI3 (MA = CH3NH3) doped with alkaline earth elements (Ca, Sr, Ba) has been studied. The calculation results show that partial substitution of Pb2+ centers by any of these impurities is an exothermic process at any concentration and distribution impurities. A gradual increase in the number of impurities corresponds to a decrease in the formation energy and an increase in the band gap. The simulation also shows that the segregation of impurities is less favorable than the uniform (quasi-random) distribution of impurities in the supercell.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
