The prediction of structural, electronic, optical and vibrational behavior of ThS2 for nuclear fuel applications: a DFT study

• Published in: Optical and quantum electronics Vol. 53; no. 1
• Main Authors: Arif Khalil, R. M., Hussain, Muhammad Iqbal, Saeed, Nyla, Rana, Anwar Manzoor, Hussain, Fayyaz
• Format: Journal Article
• Language: English
• Published: New York Springer US 2021; Springer Nature B.V
• Subjects: Approximation; Characterization and Evaluation of Materials; Computer Communication Networks; Crystal structure; Density of states; Dynamic stability; Electrical Engineering; Electronic properties; Energy bands; Energy gap; First principles; Frequency stability; Lasers; Lattice parameters; Mathematical analysis; Nuclear fuels; Optical Devices; Optical properties; Optics; Optimization; Perturbation theory; Photonics; Physics; Physics and Astronomy; Symmetry; Thermodynamic properties; Thorium; Vibration mode; Thermodynamics; TDOS; DFPT; Optical and vibrational properties; Band gap; PDOS; UV region
• ISSN: 0306-8919; 1572-817X
• DOI: 10.1007/s11082-020-02698-7

Using first-principles calculations, we have investigated the structural, electronic, optical, thermodynamic and vibrational properties of Thorium disulfide (ThS
2
) in Pnma symmetry. Structural properties are explored using CASTEP simulation code along with Generalized Gradient Approximation. Values of lattice parameters (
a 
= 7.27 Å,
b 
= 4.33 Å and
c 
= 8.56 Å) determined in the present work are found in good agreement with the former studies. After geometry optimization of the crystal structure of ThS
2
, electronic properties containing the electronic band structure, total density of states and partial density of states have been investigated. ThS
2
shows direct energy band gap of 0.995 eV, thus, it belongs to semiconducting materials. Optical analysis discloses that maximum absorption occurs in the UV range of the electromagnetic spectrum. Vibrational properties investigated through density functional perturbation theory depict no imaginary or negative frequencies in the phonon spectrum, leading to its dynamical stability. A low frequency optical mode of vibration showing symmetric stretching has been noticed at 40.53 cm
−1
frequency. In order to seek thermo-dynamical stability of thorium disulfide, thermodynamic properties were calculated using harmonic approximation, making thorium disulfide suitable for thermodynamic applications.