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
© 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 ap...
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| Main Authors: | , , |
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| Format: | Journal |
| Published: |
2017
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| Online Access: | https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=84982281261&origin=inward http://cmuir.cmu.ac.th/jspui/handle/6653943832/41434 |
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| Institution: | Chiang Mai University |
| Summary: | © 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. |
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