2022/04/24 by Suptajoy Barua, Barua, Suptajoy, B. Rahman Rano +5
Engineering · Materials Science · Physics and Astronomy · #Boron and Carbon Nanomaterials Research #FOS: Physical sciences #Intermetallics and Advanced Alloy Properties #Materials Science (cond-mat.mtrl-sci) #Semiconductor materials and interfaces
paper · pdf · doi:10.48550/arxiv.2204.11238
openalex publication_date 2022/04/24 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
A large number of hitherto unexplored elastic, thermophysical, acoustic, and optoelectronic properties of a double Weyl semimetal SrSi2 have been investigated in this study. Density functional theory (DFT) based methodology has been employed. Analyses of computed elastic parameters reveal that SrSi2 is a mechanically stable, ductile, moderately machinable, and relatively soft material. The compound is predicted to be dynamically stable and possesses significant metallic bonding. Study of thermophysical properties, namely, Debye temperature, Grüneisen parameter, acoustic parameters, melting temperature, heat capacity, thermal expansion coefficient, and dominant phonon mode is also indicative of soft nature of SrSi2. The electronic band structure calculations without and with spin-orbit coupling disclose semimetallic character with clear Weyl nodes close to the Fermi level. The electronic dispersion is anisotropic characterized by nearly flat and linear regions within the Brillouin zone. Optical parameters at different photon energies are investigated. SrSi2 shows excellent nonselective reflection spectrum across an extended range of energy encompassing the visible region implying that the compound under study has significant potential to be used as an efficient solar energy reflector. SrSi2 absorbs ultraviolet light quite efficiently. The compound also possesses high refractive index in the low energy. All these optical features can be useful in optoelectronic device applications.