External electric field modulation of single-layer MoSe2 electronic and optical properties: A first-principles investigation

Chafai, A.; Behloul, M.; Essaoudi, I.; Ahuja, Rajeev; Ainane, A.

doi:10.1016/j.micrna.2023.207652

Cited by 2 publications

(1 citation statement)

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“…RE denotes Ce, La, and Eu, respectively, which were doped with Mo-site substitution for the MoSe 2 model. MoSe 2 belongs to a layered structure with graphene-like large pore size characteristics and has good adsorption properties [20]. The structure has been optimized using the PBE-GGA+U function and its main view as well as the side view is illustrated in figure 1.…”

Section: Model Buildingmentioning

confidence: 99%

First-principles study of metal Li adsorption on RE-MoSe₂ surface

Yuan,

Shen,

Feng

et al. 2024

Phys. Scr.

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This study focuses on the modification of the intrinsic MoSe2 using rare earth (RE) elements and investigates its structure, adsorption energy, magnetic properties and work function. Modification studies show that all doping models exhibit metallic properties and all introduce varying degrees of magnetism. In order to investigate the effect of modification means on the adsorption effect, the adsorption of Li on RE-MoSe2 at different sites was investigated by using first-principles density functional theory. It is found that although the doping of La element produces the strongest magnetism. However, its magnetism is significantly weakened or even disappears when Li is adsorbed on the Mo top site of the La-MoSe2 system. The adsorption energy of Li for the La-MoSe2 system is the opposite of what was concluded for the Ce-MoSe2 and Eu-MoSe2 systems. The adsorption stability of the Se top site of the La-MoSe2 system is the poorest, whereas it is the strongest in the other two systems. was shown that RE-MoSe2 could be a potential candidate for Li-absorbing materials.

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Section: Model Buildingmentioning

confidence: 99%