First-principles study on the structural, electronic, vibrational, and optical properties of the Ru-doped SnSe

Muhammad Atif Sattar, Maamar Benkraouda, Noureddine Amrane

Research output: Contribution to journalArticlepeer-review

3 Citations (Scopus)

Abstract

SnSe has a tunable bandgap, high absorption coefficient (105/cm), eco-friendly, earth-abundant material, rendering itself a solid prospect for numerous applications. Doping can influence the electronic and optical properties of the α-SnSe. Herein, we present the effect of Ru doping on the electronic, vibrational, and optical properties of the RuxSn1−xSe alloy by employing the first-principles framework. The RuxSn1−xSe at x = 0.0625 has an indirect bandgap of 0.87 eV. The introduction of more Ru content in the RuxSn1−xSe at x = 0.125 results in the metallic characteristics of the α-SnSe. A high absorption coefficient is found for the Ru-doped α-SnSe. The phonon dispersions calculations of the RuxSn1−xSe at x = 0.0625 demonstrate good dynamical stability. Also, we have used the Bethe-Salpeter equation after running the non-self-consistent G0W0 calculations which indicate that RuxSn1−xSe at x = 0.0625 is an excellent absorber of light in the visible region and can be used for applications in solar energy conversion and optoelectronics.

Original languageEnglish
Article number413789
JournalPhysica B: Condensed Matter
Volume633
DOIs
Publication statusPublished - May 15 2022

Keywords

  • DFT
  • Electronic structure
  • Optical
  • Phonon dispersion
  • Ru doping
  • SnSe

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics
  • Electrical and Electronic Engineering

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