Enhanced stability and tunable optoelectronic properties of silicon–carbon monolayers by strain and surface functionalization

Shu, Huabing; Guo, Jiyuan

doi:10.1039/d4tc00401a

J. Mater. Chem. C

2024

DOI: 10.1039/d4tc00401a

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Enhanced stability and tunable optoelectronic properties of silicon–carbon monolayers by strain and surface functionalization

Huabing Shu,

Jiyuan Guo

Abstract: Exploring novel two-dimensional carbon-based materials with superior properties is of a special importance for applications in nano-optoelectronics. Here, based on theoretical calculations, a silicon-carbon (Si2C) monolayer is explored, offering desirable...

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Cited by 5 publications

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Novel two-dimensional CS semiconductor with tunable fantastic electronic and optical properties

Gong,

Hu,

Huang

et al. 2024

Physica B: Condensed Matter

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Novel two-dimensional CS semiconductor with tunable fantastic electronic and optical properties

Gong,

Hu,

Huang

et al. 2024

Physica B: Condensed Matter

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Fluorine-Terminated MXene as an Anode Material for Dual-Ion(Ca²⁺/Mg²⁺) Batteries with Rapid Diffusion Mobility

Jadav,

Singh,

Ahuja

et al. 2024

J. Phys. Chem. C

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Discovering thin and high-ion transfer mobility electrode materials is necessary to boost the charge−discharge rate of rechargeable metal-ion batteries. The functionality of twodimensional (2D) MXenes as anode materials is largely dependent on their surface terminal groups, and surface terminal techniques are frequently employed to enhance their charge−discharge performance. Here, we construct F-terminated Hf 3 C 2 , while we use the first-principles calculations to explore its potential as an anode material for rechargeable metal-ion batteries, such as Mgand Ca-ion batteries. The metallic nature and significant structural stability of the Hf 3 C 2 F 2 monolayer found by phonon and thermal properties assessed with ab-initio molecular dynamics (AIMD) and the machine learning force field (MLFF) and the low average opencircuit voltage (OCV) of 0.591 and 0.394 V and relatively low diffusion energies of Mg 2+ and Ca 2+ ions of 0.077 and 0.143 eV, respectively, can help improve the battery cycle. These multivalent metal cations have very low OCV values and very modest diffusion barriers, allowing the Hf 3 C 2 F 2 monolayer to be a feasible anode material for rechargeable dual-ion batteries.

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Electro-optical properties of a strain-induced borocarbonitride monolayer from many-body perturbation theory

Wan,

Wang,

Shu

2024

J. Mater. Chem. C

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Enhanced stability and tunable optoelectronic properties of silicon–carbon monolayers by strain and surface functionalization

Abstract: Exploring novel two-dimensional carbon-based materials with superior properties is of a special importance for applications in nano-optoelectronics. Here, based on theoretical calculations, a silicon-carbon (Si2C) monolayer is explored, offering desirable...

Cited by 5 publications

References 69 publications

Novel two-dimensional CS semiconductor with tunable fantastic electronic and optical properties

Novel two-dimensional CS semiconductor with tunable fantastic electronic and optical properties

Fluorine-Terminated MXene as an Anode Material for Dual-Ion(Ca²⁺/Mg²⁺) Batteries with Rapid Diffusion Mobility

Electro-optical properties of a strain-induced borocarbonitride monolayer from many-body perturbation theory

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Enhanced stability and tunable optoelectronic properties of silicon–carbon monolayers by strain and surface functionalization

Abstract: Exploring novel two-dimensional carbon-based materials with superior properties is of a special importance for applications in nano-optoelectronics. Here, based on theoretical calculations, a silicon-carbon (Si2C) monolayer is explored, offering desirable...

Cited by 5 publications

References 69 publications

Novel two-dimensional CS semiconductor with tunable fantastic electronic and optical properties

Novel two-dimensional CS semiconductor with tunable fantastic electronic and optical properties

Fluorine-Terminated MXene as an Anode Material for Dual-Ion(Ca2+/Mg2+) Batteries with Rapid Diffusion Mobility

Electro-optical properties of a strain-induced borocarbonitride monolayer from many-body perturbation theory

Contact Info

Product

Resources

About

Fluorine-Terminated MXene as an Anode Material for Dual-Ion(Ca²⁺/Mg²⁺) Batteries with Rapid Diffusion Mobility