Efeitos termo-elétricos e magnéticos das monocamadas TMDs 1T’ – RuWTe2 e 1T’ – WTe2 via simulação computacional

Abstract

Transition metal dichalcogenides (TMDs) are chemical compounds consisting of two chalcogen atoms (Te, Se or S) connected by covalent bonds to a transition metal atom, having the structural form MX2. In this research, modeling and computer simulation were carried out, followed by an analysis of the physical properties of monoclinic monolayers (1T’) of tungsten ditelluride (WTe2) and tungsten-ruthenium ditelluride (RuWTe2) TMDs, the latter replacing aWatom with a Ru atom in the primitive cell, from density functional theory (DFT) formalism, mainly considering the generalized gradient approximation (GGA) and the HSE06 hybrid functional for bandgap estimation, from nanostructures in their minimum energy state. The lattice parameters of the proposed 1T’−RuWTe2 TMD are compatible with the 1T’−WTe2 TMD already known in literature. The estimated bandgap for 1T’−RuWTe2 was 0.50 and 0.35 eV, for the spin up and down bands, respectively, characterizing it as a semiconductor, while 1T’−WTe2 showed conductor characteristics. As for their magnetic nature, these TMDs showed ferromagnetism, with 1T’ − RuWTe2 showing an apparent tendency towards ferrimagnetism. The density of partial states, thermodynamic potentials and thermal capacity were also analyzed, highlighting the potential for synthesis and estimation of new Technologies such as thermo-electric and magnetic nanodevices of the 1T’ − RuWTe2 TMD