New group V graphyne: two-dimensional direct semiconductors with remarkable carrier mobilities, thermoelectric performance, and thermal stability

Publikation: Beitrag in FachzeitschriftArtikelForschungPeer-Review

Autoren

  • Y. Wu
  • C. Ma
  • Y. Chen
  • B. Mortazavi
  • Z. Lu
  • X. Zhang
  • K. Xu
  • H. Zhang
  • W. Liu
  • T. Rabczuk
  • H. Zhu
  • Z. Fang
  • R. Zhang

Externe Organisationen

  • Fudan University
  • Nanjing University
  • Bauhaus-Universität Weimar
Forschungs-netzwerk anzeigen

Details

OriginalspracheEnglisch
Aufsatznummer100164
FachzeitschriftMaterials Today Physics
Jahrgang12
Frühes Online-Datum17 Dez. 2019
PublikationsstatusVeröffentlicht - März 2020

Abstract

The past decades have witnessed the great progress and successes in the research and applications of two-dimensional (2D) carbon materials such as graphene, graphdiyne, and so on. Similar to pure 2D carbon materials, 2D carbon nitride–like h-BN also possesses excellent electronic, mechanical, and optical properties. In this work, stimulated by the chemical tuition of atomic substitution, a new family of monolayer group V graphyne (C16N4, C16P4, and C16As4) with rhombic lattice is designed by replacing some C atoms with group V elements of N, P, or As in 2D graphyne. By using first-principles approach, we investigated their thermal stability, electronic/thermal transport properties, and thermoelectric performance and found that N(P,As)-graphyne monolayers are semiconductors with considerable direct bandgap values of 0.87 eV (0.59 eV, 0.71 eV), respectively. The ab initio molecular dynamics results demonstrate that N(P,As)-graphyne monolayers remain stable up to 1500 K. They all possess high carrier mobilities with the order of 105cm2V−1s−1 for electrons along the zigzag direction. Under the uniaxial tensile strains in the range of 0% to 10%, N(P,As)-graphyne monolayers keep direct-bandgap properties, and the effective mass of carriers can be efficiently tuned. Moreover, the calculated thermoelectric figure of merits at room temperature for the new monolayer group V graphyne are 0.62∼0.69 owing to the low lattice thermal conductivity, which are comparable with some conventional thermoelectric materials. Their excellent electronic transport and thermoelectric performance make N(P,As)-graphyne monolayers promising in high-speed (opto)electronic and thermoelectric devices, and the strain-engineering properties may lead to applications in flexible nanoelectronics.

ASJC Scopus Sachgebiete

Zitieren

New group V graphyne: two-dimensional direct semiconductors with remarkable carrier mobilities, thermoelectric performance, and thermal stability. / Wu, Y.; Ma, C.; Chen, Y. et al.
in: Materials Today Physics, Jahrgang 12, 100164, 03.2020.

Publikation: Beitrag in FachzeitschriftArtikelForschungPeer-Review

Wu, Y, Ma, C, Chen, Y, Mortazavi, B, Lu, Z, Zhang, X, Xu, K, Zhang, H, Liu, W, Rabczuk, T, Zhu, H, Fang, Z & Zhang, R 2020, 'New group V graphyne: two-dimensional direct semiconductors with remarkable carrier mobilities, thermoelectric performance, and thermal stability', Materials Today Physics, Jg. 12, 100164. https://doi.org/10.1016/j.mtphys.2019.100164
Wu, Y., Ma, C., Chen, Y., Mortazavi, B., Lu, Z., Zhang, X., Xu, K., Zhang, H., Liu, W., Rabczuk, T., Zhu, H., Fang, Z., & Zhang, R. (2020). New group V graphyne: two-dimensional direct semiconductors with remarkable carrier mobilities, thermoelectric performance, and thermal stability. Materials Today Physics, 12, Artikel 100164. https://doi.org/10.1016/j.mtphys.2019.100164
Wu Y, Ma C, Chen Y, Mortazavi B, Lu Z, Zhang X et al. New group V graphyne: two-dimensional direct semiconductors with remarkable carrier mobilities, thermoelectric performance, and thermal stability. Materials Today Physics. 2020 Mär;12:100164. Epub 2019 Dez 17. doi: 10.1016/j.mtphys.2019.100164
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abstract = "The past decades have witnessed the great progress and successes in the research and applications of two-dimensional (2D) carbon materials such as graphene, graphdiyne, and so on. Similar to pure 2D carbon materials, 2D carbon nitride–like h-BN also possesses excellent electronic, mechanical, and optical properties. In this work, stimulated by the chemical tuition of atomic substitution, a new family of monolayer group V graphyne (C16N4, C16P4, and C16As4) with rhombic lattice is designed by replacing some C atoms with group V elements of N, P, or As in 2D graphyne. By using first-principles approach, we investigated their thermal stability, electronic/thermal transport properties, and thermoelectric performance and found that N(P,As)-graphyne monolayers are semiconductors with considerable direct bandgap values of 0.87 eV (0.59 eV, 0.71 eV), respectively. The ab initio molecular dynamics results demonstrate that N(P,As)-graphyne monolayers remain stable up to 1500 K. They all possess high carrier mobilities with the order of 105cm2V−1s−1 for electrons along the zigzag direction. Under the uniaxial tensile strains in the range of 0% to 10%, N(P,As)-graphyne monolayers keep direct-bandgap properties, and the effective mass of carriers can be efficiently tuned. Moreover, the calculated thermoelectric figure of merits at room temperature for the new monolayer group V graphyne are 0.62∼0.69 owing to the low lattice thermal conductivity, which are comparable with some conventional thermoelectric materials. Their excellent electronic transport and thermoelectric performance make N(P,As)-graphyne monolayers promising in high-speed (opto)electronic and thermoelectric devices, and the strain-engineering properties may lead to applications in flexible nanoelectronics.",
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note = "Funding Information: This work is supported by the National Natural Science Foundation of China , under Grants nos. 11374063 , 11674068 , and 11544008 , and Shanghai Municipal Natural Science Foundation , under Grant nos. 19ZR1402900 and 18ZR1402500 . B.M. particularly appreciates funding by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under Germany Excellence Strategy within the Cluster of Excellence PhoenixD (EXC 2122, project ID: 390833453). Appendix A",
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TY - JOUR

T1 - New group V graphyne

T2 - two-dimensional direct semiconductors with remarkable carrier mobilities, thermoelectric performance, and thermal stability

AU - Wu, Y.

AU - Ma, C.

AU - Chen, Y.

AU - Mortazavi, B.

AU - Lu, Z.

AU - Zhang, X.

AU - Xu, K.

AU - Zhang, H.

AU - Liu, W.

AU - Rabczuk, T.

AU - Zhu, H.

AU - Fang, Z.

AU - Zhang, R.

N1 - Funding Information: This work is supported by the National Natural Science Foundation of China , under Grants nos. 11374063 , 11674068 , and 11544008 , and Shanghai Municipal Natural Science Foundation , under Grant nos. 19ZR1402900 and 18ZR1402500 . B.M. particularly appreciates funding by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under Germany Excellence Strategy within the Cluster of Excellence PhoenixD (EXC 2122, project ID: 390833453). Appendix A

PY - 2020/3

Y1 - 2020/3

N2 - The past decades have witnessed the great progress and successes in the research and applications of two-dimensional (2D) carbon materials such as graphene, graphdiyne, and so on. Similar to pure 2D carbon materials, 2D carbon nitride–like h-BN also possesses excellent electronic, mechanical, and optical properties. In this work, stimulated by the chemical tuition of atomic substitution, a new family of monolayer group V graphyne (C16N4, C16P4, and C16As4) with rhombic lattice is designed by replacing some C atoms with group V elements of N, P, or As in 2D graphyne. By using first-principles approach, we investigated their thermal stability, electronic/thermal transport properties, and thermoelectric performance and found that N(P,As)-graphyne monolayers are semiconductors with considerable direct bandgap values of 0.87 eV (0.59 eV, 0.71 eV), respectively. The ab initio molecular dynamics results demonstrate that N(P,As)-graphyne monolayers remain stable up to 1500 K. They all possess high carrier mobilities with the order of 105cm2V−1s−1 for electrons along the zigzag direction. Under the uniaxial tensile strains in the range of 0% to 10%, N(P,As)-graphyne monolayers keep direct-bandgap properties, and the effective mass of carriers can be efficiently tuned. Moreover, the calculated thermoelectric figure of merits at room temperature for the new monolayer group V graphyne are 0.62∼0.69 owing to the low lattice thermal conductivity, which are comparable with some conventional thermoelectric materials. Their excellent electronic transport and thermoelectric performance make N(P,As)-graphyne monolayers promising in high-speed (opto)electronic and thermoelectric devices, and the strain-engineering properties may lead to applications in flexible nanoelectronics.

AB - The past decades have witnessed the great progress and successes in the research and applications of two-dimensional (2D) carbon materials such as graphene, graphdiyne, and so on. Similar to pure 2D carbon materials, 2D carbon nitride–like h-BN also possesses excellent electronic, mechanical, and optical properties. In this work, stimulated by the chemical tuition of atomic substitution, a new family of monolayer group V graphyne (C16N4, C16P4, and C16As4) with rhombic lattice is designed by replacing some C atoms with group V elements of N, P, or As in 2D graphyne. By using first-principles approach, we investigated their thermal stability, electronic/thermal transport properties, and thermoelectric performance and found that N(P,As)-graphyne monolayers are semiconductors with considerable direct bandgap values of 0.87 eV (0.59 eV, 0.71 eV), respectively. The ab initio molecular dynamics results demonstrate that N(P,As)-graphyne monolayers remain stable up to 1500 K. They all possess high carrier mobilities with the order of 105cm2V−1s−1 for electrons along the zigzag direction. Under the uniaxial tensile strains in the range of 0% to 10%, N(P,As)-graphyne monolayers keep direct-bandgap properties, and the effective mass of carriers can be efficiently tuned. Moreover, the calculated thermoelectric figure of merits at room temperature for the new monolayer group V graphyne are 0.62∼0.69 owing to the low lattice thermal conductivity, which are comparable with some conventional thermoelectric materials. Their excellent electronic transport and thermoelectric performance make N(P,As)-graphyne monolayers promising in high-speed (opto)electronic and thermoelectric devices, and the strain-engineering properties may lead to applications in flexible nanoelectronics.

KW - DFT

KW - Graphyne

KW - Stabilities

KW - Thermoelectrics

KW - Transport properties

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