First-principles calculations of antimony sulphide Sb2S3

Gan²,

Physica Status Solidi (b)

et al. 2021

The effects of pressure on the lattice parameters, electronic properties and elastic properties of Sb2S3 under 0–30 GPa are studied by first‐principles calculation. The calculated results of structural parameters of generalized gradient approximation (GGA)‐Perdew–Burke–Ernzerhof (PBE) are less than 3% different from the previous experimental values. With the increase of pressure, the bandgap of Sb2S3 becomes smaller and smaller. At a pressure of 35 GPa, the conduction band coincides with the valence band. Metallization will occur. The Poisson's ratio results show that the Poisson's ratio of Sb2S3 crystal is 0.2892 at 10 GPa. When the pressure increases to 30 GPa, the mechanical stability criterion is no longer satisfied, and the mechanical properties will be unstable. At atmospheric pressure, there is no virtual screen in the phonon dispersion spectrum of Sb2S3. At 30 GPa, the phonon appears virtual screen and the structure is unstable. This is consistent with the results of the previous mechanical stability calculation. Finally, the wave velocity and anisotropy of Sb2S3 are calculated by its elastic coefficients. All the conclusions, herein, can provide a theoretical basis for the future study of Sb2S3 under high pressure. So, it is necessary to study the skills of Sb2S3 under high pressure.

Section: Resultssupporting

confidence: 79%

First‐Principles Study of Structural, Electronic, and Elastic Properties of Sb₂S₃ under Pressure

Gan²,

Physica Status Solidi (b)

et al. 2021

“…4(b). In this work the value of static refractive index reported for Sb 2 S 3 compound is 3.60, and this value is higher as compared to two other studies, 3.29 49 and 2.089 50 .…”

Section: Optical Propertiescontrasting

confidence: 59%

Exploration of the structural, optoelectronic and vibrational behavior of Sb2S3 through the first principles approach for phenomenal applications in solar cells

et al. 2022

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.

Phys. Chem. Chem. Phys.

“…These results agree well with earlier studies of PDOS on Sb 2 X 3 . 57,[64][65][66] The bonding and antibonding interactions are further studied by COHP 36 (shown in Fig. 2c and d).…”

Section: Electronic Propertiesmentioning

confidence: 99%

Lone pair driven anisotropy in antimony chalcogenide semiconductors

Wang

Kavanagh

et al. 2022