Cargando…

A chemical-bond-driven edge reconstruction of Sb nanoribbons and their thermoelectric properties from first-principles calculations

We present a theoretical study on the potential thermoelectric performance of antimony nanoribbons (SNRs). Based on density functional theory and the semiclassical transport model, the thermoelectric figure of merit ZT was calculated for various Sb nanoribbon sizes and different chiralities. The res...

Descripción completa

Detalles Bibliográficos
Autores principales: Shen, Jin-Ni, Fang, Yi, Lin, Zi-Xiong, Xie, Tian-Zhu, Zhang, Yong-Fan, Wu, Li-Ming
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2019
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9059517/
https://www.ncbi.nlm.nih.gov/pubmed/35517602
http://dx.doi.org/10.1039/c8ra07395c
_version_ 1784698328808685568
author Shen, Jin-Ni
Fang, Yi
Lin, Zi-Xiong
Xie, Tian-Zhu
Zhang, Yong-Fan
Wu, Li-Ming
author_facet Shen, Jin-Ni
Fang, Yi
Lin, Zi-Xiong
Xie, Tian-Zhu
Zhang, Yong-Fan
Wu, Li-Ming
author_sort Shen, Jin-Ni
collection PubMed
description We present a theoretical study on the potential thermoelectric performance of antimony nanoribbons (SNRs). Based on density functional theory and the semiclassical transport model, the thermoelectric figure of merit ZT was calculated for various Sb nanoribbon sizes and different chiralities. The results indicated that the chemical-bond-driven edge reconstruction of nanoribbons (denoted as SNRs-recon) eliminated all of the dangling bonds and passivated all of the boundary antimony atoms with 3-fold coordination. SNRs-recon are the most energy favorable compared to the ribbons with unsaturated edge atoms. Semimetal to semiconductor transition occurred in SNRs-recon. The band gap was width-dependent in armchair SNRs (denoted as ASNRs-recon), whereas it was width-independent in zigzag SNRs (ZSNRs-recon). After nanolization and reconstruction, the TE properties of SNRs were enhanced due to higher Seebeck coefficient and lower thermal conductivity. The thermoelectric properties of n-doped ASNRs-recon and p-doped ZSNRs-recon showed width-dependent odd–even oscillation and eventually resulted in ZT values of 0.75 and 0.60, respectively. Upon increasing the ribbon width, ZT of n-doped ASNRs-recon decreased and approached a constant value of about 0.85. However, n-doped ZSNRs-recon exhibited poor TE performance compared with the others. Importantly, the ZT value could be optimized to as high as 1.91 at 300 K, which was larger than those of Sb-based bulk materials and 100 times that of thin Sb films. These optimizations make the materials promising room-temperature high-performance thermoelectric materials. Furthermore, the proposed new concept of chemical-bond-driven edge reconstruction may be useful for many other related systems.
format Online
Article
Text
id pubmed-9059517
institution National Center for Biotechnology Information
language English
publishDate 2019
publisher The Royal Society of Chemistry
record_format MEDLINE/PubMed
spelling pubmed-90595172022-05-04 A chemical-bond-driven edge reconstruction of Sb nanoribbons and their thermoelectric properties from first-principles calculations Shen, Jin-Ni Fang, Yi Lin, Zi-Xiong Xie, Tian-Zhu Zhang, Yong-Fan Wu, Li-Ming RSC Adv Chemistry We present a theoretical study on the potential thermoelectric performance of antimony nanoribbons (SNRs). Based on density functional theory and the semiclassical transport model, the thermoelectric figure of merit ZT was calculated for various Sb nanoribbon sizes and different chiralities. The results indicated that the chemical-bond-driven edge reconstruction of nanoribbons (denoted as SNRs-recon) eliminated all of the dangling bonds and passivated all of the boundary antimony atoms with 3-fold coordination. SNRs-recon are the most energy favorable compared to the ribbons with unsaturated edge atoms. Semimetal to semiconductor transition occurred in SNRs-recon. The band gap was width-dependent in armchair SNRs (denoted as ASNRs-recon), whereas it was width-independent in zigzag SNRs (ZSNRs-recon). After nanolization and reconstruction, the TE properties of SNRs were enhanced due to higher Seebeck coefficient and lower thermal conductivity. The thermoelectric properties of n-doped ASNRs-recon and p-doped ZSNRs-recon showed width-dependent odd–even oscillation and eventually resulted in ZT values of 0.75 and 0.60, respectively. Upon increasing the ribbon width, ZT of n-doped ASNRs-recon decreased and approached a constant value of about 0.85. However, n-doped ZSNRs-recon exhibited poor TE performance compared with the others. Importantly, the ZT value could be optimized to as high as 1.91 at 300 K, which was larger than those of Sb-based bulk materials and 100 times that of thin Sb films. These optimizations make the materials promising room-temperature high-performance thermoelectric materials. Furthermore, the proposed new concept of chemical-bond-driven edge reconstruction may be useful for many other related systems. The Royal Society of Chemistry 2019-01-09 /pmc/articles/PMC9059517/ /pubmed/35517602 http://dx.doi.org/10.1039/c8ra07395c Text en This journal is © The Royal Society of Chemistry https://creativecommons.org/licenses/by-nc/3.0/
spellingShingle Chemistry
Shen, Jin-Ni
Fang, Yi
Lin, Zi-Xiong
Xie, Tian-Zhu
Zhang, Yong-Fan
Wu, Li-Ming
A chemical-bond-driven edge reconstruction of Sb nanoribbons and their thermoelectric properties from first-principles calculations
title A chemical-bond-driven edge reconstruction of Sb nanoribbons and their thermoelectric properties from first-principles calculations
title_full A chemical-bond-driven edge reconstruction of Sb nanoribbons and their thermoelectric properties from first-principles calculations
title_fullStr A chemical-bond-driven edge reconstruction of Sb nanoribbons and their thermoelectric properties from first-principles calculations
title_full_unstemmed A chemical-bond-driven edge reconstruction of Sb nanoribbons and their thermoelectric properties from first-principles calculations
title_short A chemical-bond-driven edge reconstruction of Sb nanoribbons and their thermoelectric properties from first-principles calculations
title_sort chemical-bond-driven edge reconstruction of sb nanoribbons and their thermoelectric properties from first-principles calculations
topic Chemistry
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9059517/
https://www.ncbi.nlm.nih.gov/pubmed/35517602
http://dx.doi.org/10.1039/c8ra07395c
work_keys_str_mv AT shenjinni achemicalbonddrivenedgereconstructionofsbnanoribbonsandtheirthermoelectricpropertiesfromfirstprinciplescalculations
AT fangyi achemicalbonddrivenedgereconstructionofsbnanoribbonsandtheirthermoelectricpropertiesfromfirstprinciplescalculations
AT linzixiong achemicalbonddrivenedgereconstructionofsbnanoribbonsandtheirthermoelectricpropertiesfromfirstprinciplescalculations
AT xietianzhu achemicalbonddrivenedgereconstructionofsbnanoribbonsandtheirthermoelectricpropertiesfromfirstprinciplescalculations
AT zhangyongfan achemicalbonddrivenedgereconstructionofsbnanoribbonsandtheirthermoelectricpropertiesfromfirstprinciplescalculations
AT wuliming achemicalbonddrivenedgereconstructionofsbnanoribbonsandtheirthermoelectricpropertiesfromfirstprinciplescalculations
AT shenjinni chemicalbonddrivenedgereconstructionofsbnanoribbonsandtheirthermoelectricpropertiesfromfirstprinciplescalculations
AT fangyi chemicalbonddrivenedgereconstructionofsbnanoribbonsandtheirthermoelectricpropertiesfromfirstprinciplescalculations
AT linzixiong chemicalbonddrivenedgereconstructionofsbnanoribbonsandtheirthermoelectricpropertiesfromfirstprinciplescalculations
AT xietianzhu chemicalbonddrivenedgereconstructionofsbnanoribbonsandtheirthermoelectricpropertiesfromfirstprinciplescalculations
AT zhangyongfan chemicalbonddrivenedgereconstructionofsbnanoribbonsandtheirthermoelectricpropertiesfromfirstprinciplescalculations
AT wuliming chemicalbonddrivenedgereconstructionofsbnanoribbonsandtheirthermoelectricpropertiesfromfirstprinciplescalculations