Elastic, electronic, bonding, and optical properties of WTe2 Weyl semimetal: A comparative investigation with MoTe2 from first principles

Abstract

Td-WTe2 is a topological Weyl semimetal. WTe2 in the orthorhombic structure is stable at room temperature. Elastic, electronic, bonding, and optoelectronic properties of WTe2 have been investigated in detail in this work using the density functional theory. Elastic behaviour together with anisotropy indices of WTe2 have been investigated for the first time. Bonding nature among the constituent atoms and electric field polarization dependent optical constants have also been explored for the first time. WTe2 is elastically anisotropic; optical anisotropy on the other hand is low. The electronic band structure reveals quasi-linear dispersions along certain direction in the Brillouin zone with semi-metallic features. The Fermi level is located at a pseudogap separating bonding and anti-bonding density of states. The electronic effective mass tensor is predicted to be highly direction dependent. The energy dispersion is significantly weaker in the c-direction. The bonding in WTe2 is an admixture of covalent and metallic bonds. Optoelectronic properties show strongly reflecting character over a wide band of photon energies. The compound is a strong absorber of ultraviolet radiation. The Debye temperature has been calculated from the elastic constants. We have compared all the calculated physical properties of WTe2 with those of isostructural MoTe2 Weyl semimetals. The properties of WTe2 and MoTe2 have been compared and contrasted. The calculated parameters of WTe2 have also been compared with those already available in the literature. Very good agreements have been found.

References in corpus (16)

• Necessary and Sufficient Elastic Stability Conditions in Various Crystal Systems
• Discovery of a Weyl Fermion Semimetal and Topological Fermi Arcs
• Intrinsic Correlation between Hardness and Elasticity in Polycrystalline Materials and Bulk Metallic Glasses
• Type-II Weyl Semimetals
• Titanic Magnetoresistance in WTe2
• Experimental observation of topological Fermi arcs in type-II Weyl semimetal MoTe2
• Spectroscopic evidence for type II Weyl semimetal state in MoTe2
• Quantum oscillations, thermoelectric coefficients and the Fermi surface of semi-metallic WTe2
• Observation of Large Topologically Trivial Fermi-Arcs in the Candidate Type-II Weyl Semimetal WTe2
• Mode-resolved reciprocal space mapping of electron-phonon interaction in the Weyl semimetal candidate Td-WTe${}_2$
• Ab initio approach to the elastic, electronic, and optical properties of MoTe2: A topological Weyl semimetal
• Physical properties of niobium based intermetallics (Nb3B; B = Os, Pt, Au): a DFT based ab-initio study
• Surface Fermi arc connectivity in the type-II Weyl semimetal candidate WTe${}_2$
• Optical evidence of type-II Weyl semimetals MoTe${}_2$ and WTe${}_2$
• A DFT based first-principles investigation of the physical properties of Bi2Te2Se topological insulator
• Structural, elastic, electronic, bonding, thermal, and optical properties of topological Weyl semimetal TaX (X = P, As): Insights from ab-initio calculations

Cited by in corpus (6)

• Ab-initio insights into the elastic, bonding, phonon, optoelectronic and thermophysical properties of SnTaS2
• A comprehensive study of the physical properties of Nb2P5 via ab-initio technique
• Site-dependent Local Spin Susceptibility and Low-energy Excitation in a Weyl Semimetal WTe${}_2$
• Nonreciprocal phonon dichroism induced by Fermi pocket anisotropy in two-dimensional Dirac materials
• Anomalous circular phonon dichroism in transition metal dichalcogenides
• Structural, elastic, bonding, optoelectronic, and some thermo-physical properties of transition metal dichalcogenides ZrX2 (X = S, Se, Te): Insights from ab-initio calculations