First-principles calculations of antimony sulphide Sb2S3


  • Afiq Radzwan Universiti Teknologi Malaysia
  • Rashid Ahmed Universiti Teknologi Malaysia
  • Amiruddin Shaari Universiti Teknologi Malaysia
  • Abdullahi Lawal Universiti Teknologi Malaysia
  • Ying Xuan Ng Universiti Teknologi MalaysiaDepartment of Physics,Faculty of Science



, Density Functional Theory, LAPW, Antimony Sulphide


The structural, electronic and optical  properties of Sb2S3 have been investigated  using full-potential linearized augmented plane wave method within density functional theory (DFT) framework, treating exchange-correlation potential with Engel-Vosko generalized gradient approximation (EV-GGA). Electronic properties calculations were performed  with and without taken into account the effects of spin-orbit coupling (SOC) . From our results we found that structural properties,density of states and band structure are in good agreement with experimental results.The effects of SOC and relativistic on electronic properties were found to be negligible. However, optical properties, namely, imaginary and real parts of dielectric function, reflectivity, absorption coefficient, refractive index, extinction coefficient and energy loss function were calculated and analyized.Optical gap of 1.61 eV proves that Sb2S3 metal chalcogenides is a promising material for solar cell device.

Author Biographies

Afiq Radzwan, Universiti Teknologi Malaysia

Department of Physics,Faculty of Science

Rashid Ahmed, Universiti Teknologi Malaysia

Department of Physics,Faculty of Science

Amiruddin Shaari, Universiti Teknologi Malaysia

Department of Physics,Faculty of Science

Abdullahi Lawal, Universiti Teknologi Malaysia

Department of Physics,Faculty of Science

Ying Xuan Ng, Universiti Teknologi MalaysiaDepartment of Physics,Faculty of Science

Department of Physics,Faculty of Science


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