First-principles investigation of a novel organic-inorganic strontium halide perovskites and CH<inf>3</inf>NH<inf>3</inf>Pb<inf>1-x</inf>Sr<inf>x</inf>I<inf>3</inf> solid solution

• Main Authors: Pramchu S., Laosiritaworn Y., Punya Jaroenjittichai A.
• Format: Journal
• Published: 2017
• Online Access: https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=84982281261&origin=inward; http://cmuir.cmu.ac.th/jspui/handle/6653943832/41434
• Institution: Chiang Mai University

© 2016 Taylor & Francis Group, LLC. In this work, we used the density functional theory to predict the stability of CH 3 NH 3 SrI 3 by constructing a chemical potential diagram. We found that there are stability regions of CH 3 NH 3 SrI 3 for tetragonal and orthorhombic structures. The GW approximation including spin-orbit coupling (SOC) predicted that CH 3 NH 3 SrI 3 is a wide band gap semiconductor. In addition, the structural and optical properties as a function of strontium concentration (x) in CH 3 NH 3 Pb 1- x Sr x I 3 were also investigated and it displays the linear dependence on concentration. The results indicate the tunability and its potential as an alternative for using lower concentration of lead in organic-inorganic halide perovskite.