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 CH3NH3SrI3by constructing a chemical potential diagram. We found that there are stability regions of CH3NH3SrI3for tetragonal and orthorhombic structures. The GW approximation in...

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Main Authors: Sittichain Pramchu, Yongyut Laosiritaworn, Atchara Punya Jaroenjittichai
Format: Journal
Published: 2018
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http://cmuir.cmu.ac.th/jspui/handle/6653943832/55717
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Institution: Chiang Mai University
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spelling th-cmuir.6653943832-557172018-09-05T03:13:16Z 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 Sittichain Pramchu Yongyut Laosiritaworn Atchara Punya Jaroenjittichai Engineering Materials Science Physics and Astronomy © 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. 2018-09-05T03:00:14Z 2018-09-05T03:00:14Z 2016-10-12 Journal 16078489 10584587 2-s2.0-84982281261 10.1080/10584587.2016.1204891 https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=84982281261&origin=inward http://cmuir.cmu.ac.th/jspui/handle/6653943832/55717
institution Chiang Mai University
building Chiang Mai University Library
country Thailand
collection CMU Intellectual Repository
topic Engineering
Materials Science
Physics and Astronomy
spellingShingle Engineering
Materials Science
Physics and Astronomy
Sittichain Pramchu
Yongyut Laosiritaworn
Atchara Punya Jaroenjittichai
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
description © 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.
format Journal
author Sittichain Pramchu
Yongyut Laosiritaworn
Atchara Punya Jaroenjittichai
author_facet Sittichain Pramchu
Yongyut Laosiritaworn
Atchara Punya Jaroenjittichai
author_sort Sittichain Pramchu
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
title_short 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
title_full 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
title_fullStr 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
title_full_unstemmed 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
title_sort 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
publishDate 2018
url https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=84982281261&origin=inward
http://cmuir.cmu.ac.th/jspui/handle/6653943832/55717
_version_ 1681424557692420096