Interplay between structural changes, surface states and quantum confinement effects in semiconducting Mg<sub>2</sub>Si and Ca<sub>2</sub>Si thin films

Alekseev, A. Yu.; Мигас, Д. Б.; Филонов, А. Б.; Галкин, Н. Г.; Skorodumova, Natalia V.

doi:10.1039/d3cp01878d

Phys. Chem. Chem. Phys.

2023

DOI: 10.1039/d3cp01878d

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Interplay between structural changes, surface states and quantum confinement effects in semiconducting Mg₂Si and Ca₂Si thin films

A. Yu. Alekseev

Д. Б. Мигас

А. Б. Филонов

et al.

Abstract: Ab initio techniques is used to reveal how quantum confinement effects, surface states and structural changes modify the electronic properties of semiconducting Mg2Si and Ca2Si thin films (from 17 nm down to 0.2 nm corresponding to the 2D structure).

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Ultrahigh Potassium Storage Capacity of Ca₂Si Monolayer with Orderly Multilayered Growth Mechanism

Fang,

Jiang,

Guo

et al. 2024

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As the rising renewable energy demands and lithium scarcity, developing high‐capacity anode materials to improve the energy density of potassium‐based batteries (PBBs) is increasingly crucial. In this work, a unique orderly multilayered growth (OMLG) mechanism on a 2D‐Ca2Si monolayer is theoretically demonstrated for potassium storage by first‐principles calculations. The global‐energy‐minimum Ca2Si monolayer is a semiconductor with isotropic mechanical properties and remarkable electrochemical properties, such as a low potassium ion migration energy barrier of 0.07 eV and a low open circuit voltage ranging from 0.224 to 0.003 V. Most notably, 2D‐Ca2Si demonstrates an ultrahigh theoretical specific capacity of 5459 mAh g−1 and a total specific capacity of 610 mAh g−1, reaching up to 89% of the capacity of a potassium metal anode. Remarkably, the OMLG mechanism facilitates stable, dendrite‐free deposition of hcp‐K metal layers on the 2D‐Ca2Si surface, where the ultrahigh and gradually converging lattice match as the layers increase is the key to achieving theoretically near‐infinite growth. The study theoretically demonstrates the Ca2Si monolayer a highly promising anode material, and offers a novel potassium storage strategy for designing 2D anode materials with high specific capacity, rapid potassium‐ion migration, and good safety.

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Ultrahigh Potassium Storage Capacity of Ca₂Si Monolayer with Orderly Multilayered Growth Mechanism

Fang,

Jiang,

Guo

et al. 2024

Small

View full text Add to dashboard Cite

show abstract

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Interplay between structural changes, surface states and quantum confinement effects in semiconducting Mg₂Si and Ca₂Si thin films

Abstract: Ab initio techniques is used to reveal how quantum confinement effects, surface states and structural changes modify the electronic properties of semiconducting Mg2Si and Ca2Si thin films (from 17 nm down to 0.2 nm corresponding to the 2D structure).

Cited by 1 publication

References 53 publications

Ultrahigh Potassium Storage Capacity of Ca₂Si Monolayer with Orderly Multilayered Growth Mechanism

Ultrahigh Potassium Storage Capacity of Ca₂Si Monolayer with Orderly Multilayered Growth Mechanism

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Interplay between structural changes, surface states and quantum confinement effects in semiconducting Mg2Si and Ca2Si thin films

Abstract: Ab initio techniques is used to reveal how quantum confinement effects, surface states and structural changes modify the electronic properties of semiconducting Mg2Si and Ca2Si thin films (from 17 nm down to 0.2 nm corresponding to the 2D structure).

Cited by 1 publication

References 53 publications

Ultrahigh Potassium Storage Capacity of Ca2Si Monolayer with Orderly Multilayered Growth Mechanism

Ultrahigh Potassium Storage Capacity of Ca2Si Monolayer with Orderly Multilayered Growth Mechanism

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Product

Resources

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Interplay between structural changes, surface states and quantum confinement effects in semiconducting Mg₂Si and Ca₂Si thin films

Ultrahigh Potassium Storage Capacity of Ca₂Si Monolayer with Orderly Multilayered Growth Mechanism

Ultrahigh Potassium Storage Capacity of Ca₂Si Monolayer with Orderly Multilayered Growth Mechanism