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Local structure and electron density distribution analysis of tin(II) sulfide using pair distribution function and maximum entropy method

  • Muthaian Charles Robert ORCID logo EMAIL logo , Nagaraj Pavithra , Ramachandran Saravanan and Subramanian Saravanakumar
Published/Copyright: March 17, 2022
Zeitschrift für Naturforschung A
From the journal Zeitschrift für Naturforschung A Volume 77 Issue 7

Abstract

Tin(II) sulfide (SnS) is a low symmetric orthorhombic double-layered dual bandgap semiconductor. It is low cost, toxic-free and highly abundant on Earth, with multifunctional optical, electronic, magnetic and light conversion applications when doped adequately with impurity. These physical properties can be understood only by the complete understanding of microstructural properties like average structure, electron density distribution inside the unit cell, bonding nature and local structure. In this work, the average and local structure, along with the electron density distribution of a nano crystallite sized single-phase sample of tin(II) sulfide is elucidated with the help of precise X-ray intensity data. The average structural information was extracted using Rietveld refinement analysis and the visual mapping of 3D, 2D and 1D electron density distribution inside the unit cell and its numerical contribution using maximum entropy method (MEM). The bonding between the first inter and intra bonding between Sn and S atoms is 2.65,105 Å and 3.2689 Å with mid bond electron density 0.907 e/Å3 and 0.1688 e/Å3 respectively. The inter-atomic correlations of 1st, 2nd and 3rd nearest neighbour atoms, their bond length, and the crystallite size are reported from pair distribution function (PDF) analysis using low Q-XRD data (Q ∼ 6.5 Å−1). The PDF analysis shows that the first and second nearest Sn–S bonding distance is 2.6064 Å and 3.4402 Å, first is between the Sn and S atoms of the same layer and the other between the Sn and S atoms of the adjacent layers respectively.

Keywords: electron density; layered structure; local structure; maximum entropy method; pair distribution function; Rietveld method
Corresponding author: Muthaian Charles Robert, Research Centre and PG Department of Physics, HKRH College, Uthamapalayam, Theni, Tamilnadu, India, E-mail:

Acknowledgments

The authors acknowledge the Sophisticated Test and Instrumentation Centre, University of Science and Technology, Cochin, Kerala, India, for powder XRD. The authors sincerely thank to the Research Centre and PG department of Physics, Hajee Karutha Rowther Howdia College, Uthamapalayam 625 533, Tamil Nadu for their constant encouragement to the research activities.

  1. Author contribution: All the authors have accepted responsibility for the entire content of this submitted manuscript and approved submission.

  2. Research funding: The authors did not receive support from any organization for the submitted work.

  3. Conflict of interest statement: The authors declare that they have no known financial interests in any form or non-financial personal political and religious relationship that could have appeared to influence the work reported in this paper.

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Received: 2022-01-22
Revised: 2022-02-21
Accepted: 2022-02-25
Published Online: 2022-03-17
Published in Print: 2022-07-25

© 2022 Walter de Gruyter GmbH, Berlin/Boston

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https://doi.org/10.1515/zna-2022-0017
Keywords for this article
electron density; layered structure; local structure; maximum entropy method; pair distribution function; Rietveld method

Articles in the same Issue

  1. Frontmatter
  2. General
  3. Fiber-optic Michelson interferometer for detecting coolant level and refractive index
  4. Dynamical Systems & Nonlinear Phenomena
  5. Qualitative analysis of an eco-epidemiological model with a role of prey and predator harvesting
  6. Similarity solution for one dimensional motion of a magnetized self-gravitating gas with variable density under the absorption of monochromatic radiation
  7. Dust–ion acoustic solitary waves in a collisionless magnetized five components plasma
  8. Hydrodynamics
  9. Pressure-exerted steady laminar flow of an incompressible fluid along a porous parallel-walled channel with an impermeable wall
  10. Solid State Physics & Materials Science
  11. Local structure and electron density distribution analysis of tin(II) sulfide using pair distribution function and maximum entropy method
  12. Mechanical and thermophysical properties of 4d-transition metal mononitrides
  13. Photoluminescence properties of Eu3+ doped CaSr(WO4)2 phosphor by Li+ charge compensation
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