First Principles Study of Structural, Electronic, and Thermoelectric Properties in Bulk and Monolayer of 1T, 2H, and Td WTe ₂

We report a comparative study of the structural, electronic, and thermoelectric properties of three distinct structural phases of WTe ₂ , such as Td, 1T, and 2H, in both the bulk and monolayer using first‐principles density functional theory combined with the Boltzmann transport theory. The electronic band structure analysis predicts that the 1T–WTe ₂ is metallic, 2H–WTe ₂ is a semiconductor, and Td–WTe ₂ is semimetallic for both the bulk and monolayer. The dynamical stability of both bulk and monolayer was confirmed using phonon band structure analysis. Thermoelectric analysis predicts a superior electrical conductivity, moderate Seebeck coefficient, and high power factors at room temperature for the trivial phases, bulk 2H–WTe ₂ , and 1T–WTe ₂ monolayer. The figure of merit (ZT) values for bulk 2H–WTe ₂ range above 0.8 and for 1T–WTe ₂ monolayer above 0.2. It exhibits that bulk 2H–WTe ₂ and 1T–WTe ₂ monolayers can be promising candidates for thermoelectric applications.