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First-Principles Investigation of Novel Alkali-Based Lead-Free Halide Perovskites for Advanced Optoelectronic Applications

[Image: see text] Lead-free halide perovskites are considered promising candidates as visible light absorbers with outstanding optoelectronic properties. In this work, novel kinds of lead-free halide perovskites were studied for their electronic, optical, and thermoelectric properties by employing t...

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Autores principales: Gul, Banat, Salman Khan, Muhammad, Aasim, Muhammad, lfseisi, Ahmad A., Khan, Gulzar, Ahmad, Hijaz
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10500655/
https://www.ncbi.nlm.nih.gov/pubmed/37720785
http://dx.doi.org/10.1021/acsomega.3c03756
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author Gul, Banat
Salman Khan, Muhammad
Aasim, Muhammad
lfseisi, Ahmad A.
Khan, Gulzar
Ahmad, Hijaz
author_facet Gul, Banat
Salman Khan, Muhammad
Aasim, Muhammad
lfseisi, Ahmad A.
Khan, Gulzar
Ahmad, Hijaz
author_sort Gul, Banat
collection PubMed
description [Image: see text] Lead-free halide perovskites are considered promising candidates as visible light absorbers with outstanding optoelectronic properties. In this work, novel kinds of lead-free halide perovskites were studied for their electronic, optical, and thermoelectric properties by employing the most precise and enhanced modified Trans-Blaha Beck-Johnson potential. The estimated band spectra of the studied materials were comparable. The materials are confirmed to have an indirect band gap semiconducting nature due to the existence of energy band gaps. Among the studied materials, CsSnI(3) has a smaller band gap, confirming the excitation to be more energy efficient. Examining the predicted density of states and true electronic orbital contributions, we observed a progressive fluctuation along the energy axis was observed. Furthermore, the linear optical properties are calculated and studied in terms of possible optoelectronic applications. The absorption in KSnI(3) was greater compared to the other two materials. The studied materials could be used for antireflecting coatings against UV radiation, owing to the prominent peaks in their reflectivity spectra. The Seebeck coefficient and electrical properties, as well as the positive value of R(H) all pointed to a p-type nature in these materials. From the anticipated thermoelectric properties, the materials also appear to be suitable for application in thermoelectric devices.
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spelling pubmed-105006552023-09-15 First-Principles Investigation of Novel Alkali-Based Lead-Free Halide Perovskites for Advanced Optoelectronic Applications Gul, Banat Salman Khan, Muhammad Aasim, Muhammad lfseisi, Ahmad A. Khan, Gulzar Ahmad, Hijaz ACS Omega [Image: see text] Lead-free halide perovskites are considered promising candidates as visible light absorbers with outstanding optoelectronic properties. In this work, novel kinds of lead-free halide perovskites were studied for their electronic, optical, and thermoelectric properties by employing the most precise and enhanced modified Trans-Blaha Beck-Johnson potential. The estimated band spectra of the studied materials were comparable. The materials are confirmed to have an indirect band gap semiconducting nature due to the existence of energy band gaps. Among the studied materials, CsSnI(3) has a smaller band gap, confirming the excitation to be more energy efficient. Examining the predicted density of states and true electronic orbital contributions, we observed a progressive fluctuation along the energy axis was observed. Furthermore, the linear optical properties are calculated and studied in terms of possible optoelectronic applications. The absorption in KSnI(3) was greater compared to the other two materials. The studied materials could be used for antireflecting coatings against UV radiation, owing to the prominent peaks in their reflectivity spectra. The Seebeck coefficient and electrical properties, as well as the positive value of R(H) all pointed to a p-type nature in these materials. From the anticipated thermoelectric properties, the materials also appear to be suitable for application in thermoelectric devices. American Chemical Society 2023-08-25 /pmc/articles/PMC10500655/ /pubmed/37720785 http://dx.doi.org/10.1021/acsomega.3c03756 Text en © 2023 The Authors. Published by American Chemical Society https://creativecommons.org/licenses/by-nc-nd/4.0/Permits non-commercial access and re-use, provided that author attribution and integrity are maintained; but does not permit creation of adaptations or other derivative works (https://creativecommons.org/licenses/by-nc-nd/4.0/).
spellingShingle Gul, Banat
Salman Khan, Muhammad
Aasim, Muhammad
lfseisi, Ahmad A.
Khan, Gulzar
Ahmad, Hijaz
First-Principles Investigation of Novel Alkali-Based Lead-Free Halide Perovskites for Advanced Optoelectronic Applications
title First-Principles Investigation of Novel Alkali-Based Lead-Free Halide Perovskites for Advanced Optoelectronic Applications
title_full First-Principles Investigation of Novel Alkali-Based Lead-Free Halide Perovskites for Advanced Optoelectronic Applications
title_fullStr First-Principles Investigation of Novel Alkali-Based Lead-Free Halide Perovskites for Advanced Optoelectronic Applications
title_full_unstemmed First-Principles Investigation of Novel Alkali-Based Lead-Free Halide Perovskites for Advanced Optoelectronic Applications
title_short First-Principles Investigation of Novel Alkali-Based Lead-Free Halide Perovskites for Advanced Optoelectronic Applications
title_sort first-principles investigation of novel alkali-based lead-free halide perovskites for advanced optoelectronic applications
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10500655/
https://www.ncbi.nlm.nih.gov/pubmed/37720785
http://dx.doi.org/10.1021/acsomega.3c03756
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