Establishing the correlation between Rashba spin splitting and HER activity enhancement in Janus structures

Kumar, Dhirendra; Chakraborty, Sudip

doi:10.1039/d3ta07896e

J. Mater. Chem. A

2024

DOI: 10.1039/d3ta07896e

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Establishing the correlation between Rashba spin splitting and HER activity enhancement in Janus structures

Dhirendra Kumar,

Sudip Chakraborty

Abstract: Rashba effect is an emerging phenomena at electronic structure regime, where valence band maxima and conduction band minima split across the momentum space and subsequently create an intermediate electronic state...

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2024

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Structural origin of spin-splitting anisotropy in janus dichalcogenides monolayers under pressure

Caturello

2024

Phys. Scr.

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Janus transition-metal dichalcogenides (TMDs) have drawn a great deal of attention because of their mirror plane symmetry breaking that allows the emergence of a built-in out-of-plane dipole which determine superior piezoelectric and spin-related properties. Furthermore, it has been shown in the recent literature that pressure application is capable of modulating spin-related phenomena in this class of materials. Generally, the spin-splitting presence in real systems is explored in terms of point group symmetry reduction using solely group theory arguments. However, we seek to associate the enhancement of spin-splitting in Janus TMDs monolayers by searching the most important local asymmetries responsible for the symmetry lowering that leads the monolayer larger spin-splitting energies. In this sense, we seek to unveil a possible structural descriptor that correlates with subbands splitting magnitude in Janus TMDs. To accomplish this, we performed a detailed first-principles investigation into WSSe Janus monolayers under biaxial in-plane strain to find that pressure induces a symmetry lowering from the C3v to the Cs point group. From these observations, we found that in-plane angle asymmetries between the chalcogens yield a distortion metric that can serve as a descriptor for enhanced spin-splitting in Janus WSSe since it strongly correlates with spin-splitting energies. Hence, our work establish that, rather than solely global symmetry analysis, specific local distortions provide a key design principle to achieve strong spin-splitting in 2D Janus TMDs.

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Structural origin of spin-splitting anisotropy in janus dichalcogenides monolayers under pressure

Caturello

2024

Phys. Scr.

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Establishing the correlation between Rashba spin splitting and HER activity enhancement in Janus structures

Abstract: Rashba effect is an emerging phenomena at electronic structure regime, where valence band maxima and conduction band minima split across the momentum space and subsequently create an intermediate electronic state...

Cited by 1 publication

References 81 publications

Structural origin of spin-splitting anisotropy in janus dichalcogenides monolayers under pressure

Structural origin of spin-splitting anisotropy in janus dichalcogenides monolayers under pressure

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