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Thermoelectric Performance of Two-Dimensional AlX (X = S, Se, Te): A First-Principles-Based Transport Study

[Image: see text] By using the first-principles calculations in combination with the Boltzmann transport theory, we systematically study the thermoelectric properties of AlX (X = S, Se, Te) monolayers as indirect gap semiconductors. The unique electronic density of states, which consists of a rather...

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Autores principales: Chen, Xiaorui, Huang, Yuhong, Liu, Jing, Yuan, Hongkuan, Chen, Hong
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2019
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6822128/
https://www.ncbi.nlm.nih.gov/pubmed/31681883
http://dx.doi.org/10.1021/acsomega.9b02235
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author Chen, Xiaorui
Huang, Yuhong
Liu, Jing
Yuan, Hongkuan
Chen, Hong
author_facet Chen, Xiaorui
Huang, Yuhong
Liu, Jing
Yuan, Hongkuan
Chen, Hong
author_sort Chen, Xiaorui
collection PubMed
description [Image: see text] By using the first-principles calculations in combination with the Boltzmann transport theory, we systematically study the thermoelectric properties of AlX (X = S, Se, Te) monolayers as indirect gap semiconductors. The unique electronic density of states, which consists of a rather sharp peak at the valence band maxima and an almost constant band at the conduction band minima, makes AlX (X = S, Se, Te) monolayers excellent thermoelectric materials. The optimized power factors at room temperature are 22.59, 62.59, and 6.79 mW m(–1) K(–2) under reasonable electronic concentration for AlS, AlSe, and AlTe monolayers, respectively. The figure of merit (zT) increases with temperature and the optimized zT values of 0.52, 0.59, and 0.26 at room temperature are achieved under moderate electronic concentration for AlS, AlSe, and AlTe monolayers, respectively, indicating that two-dimensional layered AlX (X = S, Se, Te) semiconductors, especially AlSe, can be potential candidate matrices for high-performance thermoelectric nanocomposites.
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spelling pubmed-68221282019-11-01 Thermoelectric Performance of Two-Dimensional AlX (X = S, Se, Te): A First-Principles-Based Transport Study Chen, Xiaorui Huang, Yuhong Liu, Jing Yuan, Hongkuan Chen, Hong ACS Omega [Image: see text] By using the first-principles calculations in combination with the Boltzmann transport theory, we systematically study the thermoelectric properties of AlX (X = S, Se, Te) monolayers as indirect gap semiconductors. The unique electronic density of states, which consists of a rather sharp peak at the valence band maxima and an almost constant band at the conduction band minima, makes AlX (X = S, Se, Te) monolayers excellent thermoelectric materials. The optimized power factors at room temperature are 22.59, 62.59, and 6.79 mW m(–1) K(–2) under reasonable electronic concentration for AlS, AlSe, and AlTe monolayers, respectively. The figure of merit (zT) increases with temperature and the optimized zT values of 0.52, 0.59, and 0.26 at room temperature are achieved under moderate electronic concentration for AlS, AlSe, and AlTe monolayers, respectively, indicating that two-dimensional layered AlX (X = S, Se, Te) semiconductors, especially AlSe, can be potential candidate matrices for high-performance thermoelectric nanocomposites. American Chemical Society 2019-10-17 /pmc/articles/PMC6822128/ /pubmed/31681883 http://dx.doi.org/10.1021/acsomega.9b02235 Text en Copyright © 2019 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 Chen, Xiaorui
Huang, Yuhong
Liu, Jing
Yuan, Hongkuan
Chen, Hong
Thermoelectric Performance of Two-Dimensional AlX (X = S, Se, Te): A First-Principles-Based Transport Study
title Thermoelectric Performance of Two-Dimensional AlX (X = S, Se, Te): A First-Principles-Based Transport Study
title_full Thermoelectric Performance of Two-Dimensional AlX (X = S, Se, Te): A First-Principles-Based Transport Study
title_fullStr Thermoelectric Performance of Two-Dimensional AlX (X = S, Se, Te): A First-Principles-Based Transport Study
title_full_unstemmed Thermoelectric Performance of Two-Dimensional AlX (X = S, Se, Te): A First-Principles-Based Transport Study
title_short Thermoelectric Performance of Two-Dimensional AlX (X = S, Se, Te): A First-Principles-Based Transport Study
title_sort thermoelectric performance of two-dimensional alx (x = s, se, te): a first-principles-based transport study
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6822128/
https://www.ncbi.nlm.nih.gov/pubmed/31681883
http://dx.doi.org/10.1021/acsomega.9b02235
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