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The rst principles approach to study any material has been considered an appropriate forum and deemed a best remedy to ensure validity of the achievements/results obtained either theoretically or experimentally. It is, therefore, we are motivated to use this approach to explore the structural, optoelectronic and vibrational properties of Sb 2 S 3 while utilizing the plane wave pseudopotential technique and conjugate gradient method employed through CASTEP simulation code. The crystal structure of Sb 2 S 3 has been optimized in orthorhombic phase having space group Pnma with lattice parameters a= 11.31 Å, b= 3.84 Å and c= 11.23 Å. It has been noticed that the values of these lattice parameters are approximate replica of the formerly reported theoretical as well as experimental results.The calculated energy band gap is found to be 1.012 eV, which is an utter evidence that the studied compound belongs to semiconductor category of the materials. The optical parameters unveil that Sb 2 S 3 can absorb a wide range of radiations from UV potion of the spectrum. The vibrational behavior of Sb 2 S 3 have been investigated while utilizing density functional perturbation theory (DFPT). The outcomes pertaining to Infrared (IR) and Raman spectroscopy are used to differentiate various modes of vibrations such as active, inactive and soft modes. Vibrational analysis reveals that antimony tri sul de compound have no negative frequencies, which endorse structural stability of Sb 2 S 3 . The fascinating results/optical analysis about the studied compound are much enough to declare it a potential material for applications in solar cells.

The first principles approach to study any material has been considered an appropriate forum and deemed a best remedy to ensure validity of the achievements/results obtained either theoretically or experimentally. It is, therefore, we are motivated to use this approach to explore the structural, optoelectronic and vibrational properties of Sb2S3 while utilizing the plane wave pseudopotential technique and conjugate gradient method employed through CASTEP simulation code. The crystal structure of Sb2S3 has been optimized in orthorhombic phase having space group Pnma with lattice parameters a= 11.31 Å, b= 3.84 Å and c= 11.23 Å. It has been noticed that the values of these lattice parameters are approximate replica of the formerly reported theoretical as well as experimental results. The calculated energy band gap is found to be 1.012 eV, which is an utter evidence that the studied compound belongs to semiconductor category of the materials. The optical parameters unveil that Sb2S3 can absorb a wide range of radiations from UV potion of the spectrum. The vibrational behavior of Sb2S3 have been investigated while utilizing density functional perturbation theory (DFPT). The outcomes pertaining to Infrared (IR) and Raman spectroscopy are used to differentiate various modes of vibrations such as active, inactive and soft modes. Vibrational analysis reveals that antimony tri sulfide compound have no negative frequencies, which endorse structural stability of Sb2S3. The fascinating results/optical analysis about the studied compound are much enough to declare it a potential material for applications in solar cells.

No abstract