Mechanical, thermal transport, electronic and photocatalytic properties of penta-PdPS, -PdPSe and -PdPTe monolayers explored by first-principles calculations

Research output: Contribution to journal › Article › Research › peer review

Authors

  • B Mortazavi
  • M Shahrokhi
  • XY Zhuang
  • T Rabczuk
  • AV Shapeev

Research Organisations

External Research Organisations

  • Islamic Azad University, Kermanshah Branch
  • Tongji University
  • Skolkovo Innovation Center
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Details

Original languageEnglish
Pages (from-to)329-336
Number of pages8
JournalJournal of Materials Chemistry C
Volume10
Issue number1
Early online date6 Dec 2021
Publication statusPublished - 7 Jan 2022

Abstract

In two of the latest experimental advances in the field of two-dimensional (2D) materials, penta-PdPS and -PdPSe layered materials have been fabricated. Inspired by these accomplishments, herein first-principles calculations are employed to explore the direction-dependent key physical properties of the PdPX (X = S, Se, Te) monolayers. Our results indicate that the PdPS, PdPSe, and PdPTe monolayers are indirect semiconductors, with HSE06 band gaps of 2.13, 1.89, and 1.37 eV, respectively. Optical calculations reveal that the first absorption peaks of these novel monolayers along the in-plane polarizations are located in the visible range of light. Moreover, it is predicted that the PdPSe monolayer yields suitable valence and conduction band edge positions for visible-light-driven water splitting reactions. Our results confirm the decline of elastic modulus, tensile strength, phonons' group velocity, and lattice thermal conductivity with the increase of the atomic weight of chalcogen atoms in PdPX nanosheets. It is furthermore shown that these novel 2D systems exhibit anisotropic mechanical, optical, and heat conduction properties. The obtained first-principles results provide a comprehensive vision about the critical physical properties of the PdPX (X = S, Se, Te) nanosheets and highlight their prospect for nanoelectronics, optoelectronics, and energy conversion applications.

ASJC Scopus subject areas

Sustainable Development Goals

Cite this

Mechanical, thermal transport, electronic and photocatalytic properties of penta-PdPS, -PdPSe and -PdPTe monolayers explored by first-principles calculations. / Mortazavi, B; Shahrokhi, M; Zhuang, XY et al.
In: Journal of Materials Chemistry C, Vol. 10, No. 1, 07.01.2022, p. 329-336.

Research output: Contribution to journal › Article › Research › peer review

Mortazavi B, Shahrokhi M, Zhuang XY, Rabczuk T, Shapeev AV. Mechanical, thermal transport, electronic and photocatalytic properties of penta-PdPS, -PdPSe and -PdPTe monolayers explored by first-principles calculations. Journal of Materials Chemistry C. 2022 Jan 7;10(1):329-336. Epub 2021 Dec 6. doi: 10.1039/d1tc05297g
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title = "Mechanical, thermal transport, electronic and photocatalytic properties of penta-PdPS, -PdPSe and -PdPTe monolayers explored by first-principles calculations",
abstract = "In two of the latest experimental advances in the field of two-dimensional (2D) materials, penta-PdPS and -PdPSe layered materials have been fabricated. Inspired by these accomplishments, herein first-principles calculations are employed to explore the direction-dependent key physical properties of the PdPX (X = S, Se, Te) monolayers. Our results indicate that the PdPS, PdPSe, and PdPTe monolayers are indirect semiconductors, with HSE06 band gaps of 2.13, 1.89, and 1.37 eV, respectively. Optical calculations reveal that the first absorption peaks of these novel monolayers along the in-plane polarizations are located in the visible range of light. Moreover, it is predicted that the PdPSe monolayer yields suitable valence and conduction band edge positions for visible-light-driven water splitting reactions. Our results confirm the decline of elastic modulus, tensile strength, phonons' group velocity, and lattice thermal conductivity with the increase of the atomic weight of chalcogen atoms in PdPX nanosheets. It is furthermore shown that these novel 2D systems exhibit anisotropic mechanical, optical, and heat conduction properties. The obtained first-principles results provide a comprehensive vision about the critical physical properties of the PdPX (X = S, Se, Te) nanosheets and highlight their prospect for nanoelectronics, optoelectronics, and energy conversion applications.",
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note = "Funding Information: B. M. and X. Z. appreciate the funding by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under Germany{\textquoteright}s Excellence Strategy within the Cluster of Excellence PhoenixD (EXC 2122, Project ID 390833453). B. M. and T. R. are thankful to the VEGAS cluster at Bauhaus University of Weimar for providing the computational resources. B. M. also thanks Dr Chernenko for the support of this study. A. V. S. is supported by the Russian Science Foundation (Grant No 18-13-00479, https://rscf.ru/project/18-13-00479/).",
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TY - JOUR

T1 - Mechanical, thermal transport, electronic and photocatalytic properties of penta-PdPS, -PdPSe and -PdPTe monolayers explored by first-principles calculations

AU - Mortazavi, B

AU - Shahrokhi, M

AU - Zhuang, XY

AU - Rabczuk, T

AU - Shapeev, AV

N1 - Funding Information: B. M. and X. Z. appreciate the funding by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under Germany’s Excellence Strategy within the Cluster of Excellence PhoenixD (EXC 2122, Project ID 390833453). B. M. and T. R. are thankful to the VEGAS cluster at Bauhaus University of Weimar for providing the computational resources. B. M. also thanks Dr Chernenko for the support of this study. A. V. S. is supported by the Russian Science Foundation (Grant No 18-13-00479, https://rscf.ru/project/18-13-00479/).

PY - 2022/1/7

Y1 - 2022/1/7

N2 - In two of the latest experimental advances in the field of two-dimensional (2D) materials, penta-PdPS and -PdPSe layered materials have been fabricated. Inspired by these accomplishments, herein first-principles calculations are employed to explore the direction-dependent key physical properties of the PdPX (X = S, Se, Te) monolayers. Our results indicate that the PdPS, PdPSe, and PdPTe monolayers are indirect semiconductors, with HSE06 band gaps of 2.13, 1.89, and 1.37 eV, respectively. Optical calculations reveal that the first absorption peaks of these novel monolayers along the in-plane polarizations are located in the visible range of light. Moreover, it is predicted that the PdPSe monolayer yields suitable valence and conduction band edge positions for visible-light-driven water splitting reactions. Our results confirm the decline of elastic modulus, tensile strength, phonons' group velocity, and lattice thermal conductivity with the increase of the atomic weight of chalcogen atoms in PdPX nanosheets. It is furthermore shown that these novel 2D systems exhibit anisotropic mechanical, optical, and heat conduction properties. The obtained first-principles results provide a comprehensive vision about the critical physical properties of the PdPX (X = S, Se, Te) nanosheets and highlight their prospect for nanoelectronics, optoelectronics, and energy conversion applications.

AB - In two of the latest experimental advances in the field of two-dimensional (2D) materials, penta-PdPS and -PdPSe layered materials have been fabricated. Inspired by these accomplishments, herein first-principles calculations are employed to explore the direction-dependent key physical properties of the PdPX (X = S, Se, Te) monolayers. Our results indicate that the PdPS, PdPSe, and PdPTe monolayers are indirect semiconductors, with HSE06 band gaps of 2.13, 1.89, and 1.37 eV, respectively. Optical calculations reveal that the first absorption peaks of these novel monolayers along the in-plane polarizations are located in the visible range of light. Moreover, it is predicted that the PdPSe monolayer yields suitable valence and conduction band edge positions for visible-light-driven water splitting reactions. Our results confirm the decline of elastic modulus, tensile strength, phonons' group velocity, and lattice thermal conductivity with the increase of the atomic weight of chalcogen atoms in PdPX nanosheets. It is furthermore shown that these novel 2D systems exhibit anisotropic mechanical, optical, and heat conduction properties. The obtained first-principles results provide a comprehensive vision about the critical physical properties of the PdPX (X = S, Se, Te) nanosheets and highlight their prospect for nanoelectronics, optoelectronics, and energy conversion applications.

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