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PbBiTeX（X = S/Se/Te）单层的电子和输运性质的第一性原理研究

First-Principle Investigations on the Electronic and Transport Properties of PbBiTeX (X = S/Se/Te) Monolayers.

作者信息

Ma Weiliang, Tian Jing, Boulet Pascal, Record Marie-Christine

机构信息

IM2NP, CNRS, Faculty of Sciences, Aix-Marseille University, 13013 Marseille, France.

MADIREL, CNRS, Faculty of Sciences, Aix-Marseille University, 13013 Marseille, France.

出版信息

Nanomaterials (Basel). 2021 Nov 5;11(11):2979. doi: 10.3390/nano11112979.

DOI:10.3390/nano11112979
PMID:34835743
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC8624905/
Abstract

This paper reports first-principles calculations on PbBi2Te2S2, PbBi2Te2Se2 and PbBi2Te4 monolayers. The strain effects on their electronic and thermoelectric properties as well as on their stability have been investigated. Without strain, the PbBi2Te4 monolayer exhibits highest Seebeck coefficient with a maximum value of 671 μV/K. Under tensile strain the highest power factor are 12.38×1011 Wm-1K-2s-1, 10.74×1011 Wm-1K-2s-1 and 6.51×1011 Wm-1K-2s-1 for PbBi2Te2S2, PbBi2Te2Se2 and PbBi2Te4 at 3%, 2% and 1% tensile strains, respectively. These values are 85.9%, 55.0% and 3.3% larger than those of the unstrained structures.

摘要

本文报道了对PbBi2Te2S2、PbBi2Te2Se2和PbBi2Te4单层的第一性原理计算。研究了应变对其电子和热电性能以及稳定性的影响。在无应变情况下，PbBi2Te4单层表现出最高的塞贝克系数，最大值为671 μV/K。在拉伸应变下，PbBi2Te2S2、PbBi2Te2Se2和PbBi2Te4在3%、2%和1%拉伸应变时的最高功率因数分别为12.38×1011 Wm-1K-2s-1、10.74×1011 Wm-1K-2s-1和6.51×1011 Wm-1K-2s-1。这些值分别比未应变结构的值大85.9%、55.0%和3.3%。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/7351/8624905/1f79bde1e3b4/nanomaterials-11-02979-g008.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/7351/8624905/7e378e8a0101/nanomaterials-11-02979-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/7351/8624905/f23e07336c4d/nanomaterials-11-02979-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/7351/8624905/4f3979b199df/nanomaterials-11-02979-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/7351/8624905/7ffbbcbe6e02/nanomaterials-11-02979-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/7351/8624905/3f3cf0b52bee/nanomaterials-11-02979-g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/7351/8624905/6357dac3455d/nanomaterials-11-02979-g006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/7351/8624905/ce8008a35f8d/nanomaterials-11-02979-g007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/7351/8624905/1f79bde1e3b4/nanomaterials-11-02979-g008.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/7351/8624905/7e378e8a0101/nanomaterials-11-02979-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/7351/8624905/f23e07336c4d/nanomaterials-11-02979-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/7351/8624905/4f3979b199df/nanomaterials-11-02979-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/7351/8624905/7ffbbcbe6e02/nanomaterials-11-02979-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/7351/8624905/3f3cf0b52bee/nanomaterials-11-02979-g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/7351/8624905/6357dac3455d/nanomaterials-11-02979-g006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/7351/8624905/ce8008a35f8d/nanomaterials-11-02979-g007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/7351/8624905/1f79bde1e3b4/nanomaterials-11-02979-g008.jpg

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4
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6
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7
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8
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9
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J Mol Model. 2017 Apr;23(4):130. doi: 10.1007/s00894-017-3304-1. Epub 2017 Mar 23.
10
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Angew Chem Int Ed Engl. 2015 May 4;54(19):5623-7. doi: 10.1002/anie.201500281. Epub 2015 Mar 12.