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Journal of Materials Science

Erschienen in:

10.11.2020 | Electronic materials

Ultrahigh carrier mobility and light-harvesting performance of 2D penta-PdX₂ monolayer

verfasst von: Dhara Raval, Bindiya Babariya, Sanjeev K. Gupta, P. N. Gajjar, Rajeev Ahuja

Erschienen in: Journal of Materials Science | Ausgabe 5/2021

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Abstract

In this study, we have examined the geometrical, electronic and optical properties of penta-PdX₂ (X = As,P) using density functional calculation. The electronic structure calculations show that the penta-PdAs₂ and PdP₂ are semiconductors with direct band gaps of 0.34 eV and 0.30 eV, respectively. The dynamical stability of penta-PdX₂ monolayer is proved by the absence of imaginary frequencies in the phonon dispersion curve. By applying a biaxial strain (for PdAs₂: − 6% to + 6% and for PdP₂: − 5.5% to + 5.5%) on the monolayer, the effective mass and band edges are tuned effectively. Remarkably, the range of penta-PdX₂ carrier mobility was obtained in an extremely high order of 10⁵ cm² V⁻¹ s⁻¹ for holes and 10⁴ cm² V⁻¹ s⁻¹ for electrons. The optical properties of penta-PdX₂ were also strained-tunable and exhibit outstanding absorption of infrared, visible and ultraviolet light. More importantly, the band edges alignment has tunable with implemented external electric field (V/Å) along the z-direction. Our work would stimulate the fabrication of penta-PdX₂ monolayer, and it is envisioned that it is an appropriate future candidate for optoelectronic and ultra-fast electronic applications.

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Titel: Ultrahigh carrier mobility and light-harvesting performance of 2D penta-PdX2 monolayer
verfasst von: Dhara Raval
Bindiya Babariya
Sanjeev K. Gupta
P. N. Gajjar
Rajeev Ahuja
Publikationsdatum: 10.11.2020
Verlag: Springer US
Erschienen in: Journal of Materials Science / Ausgabe 5/2021
Print ISSN: 0022-2461
Elektronische ISSN: 1573-4803
DOI: https://doi.org/10.1007/s10853-020-05501-w

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