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Article
Two-dimensional Janus AsXY (X = Se, Te; Y = Br, I) monolayers for photocatalytic water splitting
Two-dimensional (2D) Janus materials exhibit great potential in photocatalytic applications for providing clean and renewable energy. Here, using the first principles calculations, we explore Janus AsXY (X = S...
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Article
Electronic Structure and Optical Properties of a Mn-Doped InSe/WSe2 van der Walls Heterostructure: First Principles Calculations
InSe-based van der Walls heterostructures (vdWHs) have attracted research interests recently because of their particular properties. In this work, the electronic structure and the optical properties of Mn-dope...
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Article
Spin polarization properties of two-dimensional MoSeTe induced by transition-metal do**: first-principles calculations
The electronic structure and spin polarization properties of transition-metal (TM) doped monolayer MoSeTe are studied by using the first-principles calculations based on density functional theory. The calculat...
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Article
Spontaneous spin polarization of methanol molecule adsorbed on B- or N-doped graphene: first-principles calculations
Methanol molecule could be spontaneously spin polarized when it is adsorbed on graphene surface with B or N atoms even there is no magnetic elements in the whole systems. The p-orbital couplings between the meth...
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Article
Spin polarized current injection and transportation in a double T-shaped organic spintronic device
A double T-shaped device model is constructed to investigate the spin polarized current injection and transportation properties in organic semiconductors. Based on the spin diffusion theory and Ohm’s law and c...