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Title: 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
Authors: Sittichain Pramchu
Yongyut Laosiritaworn
Atchara Punya Jaroenjittichai
Keywords: Engineering
Materials Science
Physics and Astronomy
Issue Date: 12-Oct-2016
Abstract: © 2016 Taylor & Francis Group, LLC. In this work, we used the density functional theory to predict the stability of CH3NH3SrI3by constructing a chemical potential diagram. We found that there are stability regions of CH3NH3SrI3for tetragonal and orthorhombic structures. The GW approximation including spin-orbit coupling (SOC) predicted that CH3NH3SrI3is a wide band gap semiconductor. In addition, the structural and optical properties as a function of strontium concentration (x) in CH3NH3Pb1-xSrxI3were 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.
ISSN: 16078489
Appears in Collections:CMUL: Journal Articles

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