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Electronic and Optical Properties of Ultrasmall ABX(3) (A = Cs, CH(3)NH(3)/B = Ge, Pb, Sn, Ca, Sr/X = Cl, Br, I) Perovskite Quantum Dots
[Image: see text] Perovskite quantum dots (QDs) constitute a novel and rapidly developing field of nanotechnology with promising potential for optoelectronic applications. However, few perovskite materials for QDs and other nanostructures have been theoretically explored. In this study, we present a...
Autores principales: | , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
American Chemical Society
2018
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Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6643916/ https://www.ncbi.nlm.nih.gov/pubmed/31458454 http://dx.doi.org/10.1021/acsomega.8b02525 |
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author | Koliogiorgos, Athanasios Garoufalis, Christos S. Galanakis, Iosif Baskoutas, Sotirios |
author_facet | Koliogiorgos, Athanasios Garoufalis, Christos S. Galanakis, Iosif Baskoutas, Sotirios |
author_sort | Koliogiorgos, Athanasios |
collection | PubMed |
description | [Image: see text] Perovskite quantum dots (QDs) constitute a novel and rapidly developing field of nanotechnology with promising potential for optoelectronic applications. However, few perovskite materials for QDs and other nanostructures have been theoretically explored. In this study, we present a wide spectrum of different hybrid halide perovskite cuboid-like QDs with the general formula of ABX(3) with varying sizes well below the Bohr exciton radius. Density functional theory (DFT) and time-dependent DFT calculations were employed to determine their structural, electronic, and optical properties. Our calculations include both stoichiometric and nonstoichiometric QDs, and our results reveal several materials with high optical absorption and application-suitable electronic and optical gaps. Our study highlights the potential as well as the challenges and issues regarding nanostructured halide perovskite materials, laying the background for future theoretical and experimental work. |
format | Online Article Text |
id | pubmed-6643916 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2018 |
publisher | American Chemical Society |
record_format | MEDLINE/PubMed |
spelling | pubmed-66439162019-08-27 Electronic and Optical Properties of Ultrasmall ABX(3) (A = Cs, CH(3)NH(3)/B = Ge, Pb, Sn, Ca, Sr/X = Cl, Br, I) Perovskite Quantum Dots Koliogiorgos, Athanasios Garoufalis, Christos S. Galanakis, Iosif Baskoutas, Sotirios ACS Omega [Image: see text] Perovskite quantum dots (QDs) constitute a novel and rapidly developing field of nanotechnology with promising potential for optoelectronic applications. However, few perovskite materials for QDs and other nanostructures have been theoretically explored. In this study, we present a wide spectrum of different hybrid halide perovskite cuboid-like QDs with the general formula of ABX(3) with varying sizes well below the Bohr exciton radius. Density functional theory (DFT) and time-dependent DFT calculations were employed to determine their structural, electronic, and optical properties. Our calculations include both stoichiometric and nonstoichiometric QDs, and our results reveal several materials with high optical absorption and application-suitable electronic and optical gaps. Our study highlights the potential as well as the challenges and issues regarding nanostructured halide perovskite materials, laying the background for future theoretical and experimental work. American Chemical Society 2018-12-31 /pmc/articles/PMC6643916/ /pubmed/31458454 http://dx.doi.org/10.1021/acsomega.8b02525 Text en Copyright © 2018 American Chemical Society This is an open access article published under an ACS AuthorChoice License (http://pubs.acs.org/page/policy/authorchoice_termsofuse.html) , which permits copying and redistribution of the article or any adaptations for non-commercial purposes. |
spellingShingle | Koliogiorgos, Athanasios Garoufalis, Christos S. Galanakis, Iosif Baskoutas, Sotirios Electronic and Optical Properties of Ultrasmall ABX(3) (A = Cs, CH(3)NH(3)/B = Ge, Pb, Sn, Ca, Sr/X = Cl, Br, I) Perovskite Quantum Dots |
title | Electronic and Optical Properties of Ultrasmall ABX(3) (A
= Cs, CH(3)NH(3)/B = Ge, Pb, Sn, Ca,
Sr/X = Cl, Br, I) Perovskite Quantum Dots |
title_full | Electronic and Optical Properties of Ultrasmall ABX(3) (A
= Cs, CH(3)NH(3)/B = Ge, Pb, Sn, Ca,
Sr/X = Cl, Br, I) Perovskite Quantum Dots |
title_fullStr | Electronic and Optical Properties of Ultrasmall ABX(3) (A
= Cs, CH(3)NH(3)/B = Ge, Pb, Sn, Ca,
Sr/X = Cl, Br, I) Perovskite Quantum Dots |
title_full_unstemmed | Electronic and Optical Properties of Ultrasmall ABX(3) (A
= Cs, CH(3)NH(3)/B = Ge, Pb, Sn, Ca,
Sr/X = Cl, Br, I) Perovskite Quantum Dots |
title_short | Electronic and Optical Properties of Ultrasmall ABX(3) (A
= Cs, CH(3)NH(3)/B = Ge, Pb, Sn, Ca,
Sr/X = Cl, Br, I) Perovskite Quantum Dots |
title_sort | electronic and optical properties of ultrasmall abx(3) (a
= cs, ch(3)nh(3)/b = ge, pb, sn, ca,
sr/x = cl, br, i) perovskite quantum dots |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6643916/ https://www.ncbi.nlm.nih.gov/pubmed/31458454 http://dx.doi.org/10.1021/acsomega.8b02525 |
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