Geometrical stability, electrical contact and optical properties for ZrX2(X = Cl, Br, I) /Zr2Cl2 semiconductor-metal heterojunctions

Applied Surface Science, Год журнала: 2024, Номер 682, С. 161730 - 161730

Опубликована: Ноя. 9, 2024

Язык: Английский

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First-principles study of magnesium metal ion battery anode materials based on two-dimensional PtTe ₂

Molecular Physics, Год журнала: 2025, Номер unknown

Опубликована: Янв. 3, 2025

Ionic batteries, which have advantages such as high energy density, long cycle life, good safety performance, and being environmentally friendly, are widely used in fields aerospace, portable electronic devices, new electric vehicles. This paper uses first-principles methods based on density functional theory to select monolayer PtTe2 the battery anode material. A comprehensive study will be conducted performance by adsorbing metal Mg atoms, with a detailed discussion adsorption properties diffusion processes of ionic during this process, well parameters theoretical specific capacity average open-circuit voltage. The results show that adsorbed system (PtTe2/Mg) exhibits indirect semiconductor band gap 0.341 eV. two-dimensional magnesium ion has low barrier 0.117 computational provide reference for practical development future research.

Язык: Английский

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The control of the contact properties in the ferroelectric heterojunction T-NbTe₂/Ga₂S₃

Acta Physica Sinica, Год журнала: 2025, Номер 74(10), С. 0 - 0

Опубликована: Янв. 1, 2025

The monolayer ferroelectric semiconductor Ga₂S₃ has drawn extensive attention because of its outstanding ductility, extremely high carrier mobility and unique out-of-plane asymmetric polarization characteristics. Utilizing characteristics Ga₂S₃, we construct the T-NbTe₂/Ga₂S₃ferroelectric heterojunctions. By first-principles calculations, systemically study structural stability, preparation possibility electrical contact properties for various heterojunction T-NbTe₂/Ga₂S₃ with different directions Ga₂S₃. We find that heterojunctions T-NbTe₂/Ga₂S₃exhibit sensitive responses to most energy-stable PD1 ($\vec{P}$ downward) PU2 upward) in intrinsic state form N-type P-type Schottky contacts, respectively. Changing can alter type barrier T-NbTe₂/Ga₂S₃, which provide a practical approach designing multifunctional devices. Specifically, depends on external electric field. For (PU2), be transited from Ohmic at field strength +0.5 V/Å (+0.6 V/Å). Besides field, property both may also tuned by biaxial strain. PD1, strain tensile 8%. And PU2, 2%, then 10%.These results theoretical reference two-dimensional nanodevices high-performance interfaces.

Язык: Английский

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Theoretical investigation on ferroelectric In2Se3/Cs3Sb2I9 heterostructures with tunable optoelectronic properties through polarization and doping

International Journal of Hydrogen Energy, Год журнала: 2025, Номер 126, С. 45 - 55

Опубликована: Апрель 9, 2025

Язык: Английский

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