Polarity Effect on the Electronic Structure of Molybdenum Dichalcogenides MoXY (X, Y = S, Se): A Computational Study Based on Density-Functional Theory

Abstract

Computational research based on the Density Functional Theory (DFT) has been performed to explore the electronic structure of monolayer material Transition Metal Dichalcogenides (TMDCs) Molybdenum Dichalcogenides MoXY (X; Y = S; Se) in the first Brillouin zone by breaking its mirror symmetry due to the polarity effect. Our study discovered that Rashba spin-splitting could be identified around the Γ point by proposing the polarity effect on the system. Moreover, the anisotropic characteristic of Rashba spin-splitting in this system can be explicitly analyzed by using perturbation theory and the third-order symmetry group analysis. By performing the spin textures analysis, this research also recognizes the in-plane direction of spin textures. The tunable characteristic of the Rashba parameter of this monolayer polar MoSSe system under the strain effects control exhibits its potential to be the candidate of semiconductor material for the Spin Field Effect Transistor (SFET) device.

Computational Exploration of Intrinsic Rashba Splitting in Janus Si2SbBi Monolayer Using Density Functional Theory

“…The Rasbha effect is indicated by the significant spin splitting in the electronic structure of materials around the Fermi level, which is referred to as Rashba Spin Splitting (RSS). Intrinsic RSS has been reported to appear in Janus TMDs due to breaking inversion symmetry in the crystal structure (Putri et al, 2021;Sino et al, 2021). Similar to Janus TMDs, the RSS is predicted to emerge in Janus material from the monolayer IV-V family.…”

“…In particular, Rashba effect attracts much attention due to its potential in spintronic devices like spin field effect transistor (sFET). The Rashba effect is a momentum-dependent spin splitting in materials with a non-centrosymmetry structure (Affandi & Ulil Absor, 2019;Putri et al, 2021). Experimentally, Rashba effect is observed in AlGaAs/GaAs by magnetotransport measurements (Stein et al, 1983).…”

“…These new materials are including MXenes (Huang et al, 2020;Nan et al, 2021), hexagonal Boron nitride (García-Miranda Ferrari et al, 2021;K. Zhang et al, 2017), transition metal dichalcogenides (TMDs) (Affandi et al, 2018;Affandi & Ulil Absor, 2019), Janus transition metal dichalcogenides (Janus TMDs) (Putri et al, 2021;Sino et al, 2021) and monolayer IV-V materials (Morales-Ferreiro et al, 2017).…”

“…In a theoretical study, Rahba effect predicted appears in many 2D materials such as in heavy metal film (Mihai Miron et al, 2010), in TMDs (Affandi & Ulil Absor, 2019), and Janus TMDs (Putri et al, 2021). Interestingly, Rashba effect is tunable by some external effects such as by external electric field (Affandi & Ulil Absor, 2019)and by strain engineering effect (Anshory & Absor, 2020;Putri et al, 2021).…”

The Impact of Adjusted Electric Field on The Electrical and Magnetic Properties of NiBr2 Monolayer with Density Functional Theory

“…Among them, Transition Metal Dichalcogenides (TMDC) are highly significant from their remarkable electronic natures. The most explored among all TMDC monolayers are MoX2 [2] and WX2 (X = S, Se) [3,4] . However, magnetic properties of most pristine TMDC monolayer groups currently are absent, except for VX2 (X = S, Se), having an intrinsic ferromagnetic state [5] .…”