Elucidating the effects of B/Al doping on the structure stability and electrochemical properties of silicene using DFT

Zhang, Ruyan; Hou, Yuhua; Guo, Xialei; Chen, Xuan; Li, Wei; Tao, Xiaoma; Huang, Youlin

doi:10.1039/d3cp03116k

Cited by 1 publication

(1 citation statement)

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“…However, reports of doping 2D Si-based materials, such as silicene and siloxene, with additional elements are extremely rare, presumably because of the high susceptibility of their thin, delicate, and layered morphologies to damage during the doping process. Studies exploring the effects of doping on the electronic, optical, thermoelectric, and electrochemical properties of silicene have been limited to computational approaches [ 26 – 34 ]. For siloxene, a recent study fabricated an N-doped siloxene/graphene composite for fiber supercapacitors; however, the doping process was performed at a very high temperature of 900 °C, resulting in the collapse of the 2D geometry and loss of the unique Kautsky crystal structure [ 35 ].…”

Section: Introductionmentioning

confidence: 99%

Boosted Lithium-Ion Transport Kinetics in n-Type Siloxene Anodes Enabled by Selective Nucleophilic Substitution of Phosphorus

Kim,

Kang

et al. 2024

Nano-Micro Lett.

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Doped two-dimensional (2D) materials hold significant promise for advancing many technologies, such as microelectronics, optoelectronics, and energy storage. Herein, n-type 2D oxidized Si nanosheets, namely n-type siloxene (n-SX), are employed as Li-ion battery anodes. Via thermal evaporation of sodium hypophosphite at 275 °C, P atoms are effectively incorporated into siloxene (SX) without compromising its 2D layered morphology and unique Kautsky-type crystal structure. Further, selective nucleophilic substitution occurs, with only Si atoms being replaced by P atoms in the O3≡Si–H tetrahedra. The resulting n-SX possesses two delocalized electrons arising from the presence of two electron donor types: (i) P atoms residing in Si sites and (ii) H vacancies. The doping concentrations are varied by controlling the amount of precursors or their mean free paths. Even at 2000 mA g−1, the n-SX electrode with the optimized doping concentration (6.7 × 1019 atoms cm−3) delivers a capacity of 594 mAh g−1 with a 73% capacity retention after 500 cycles. These improvements originate from the enhanced kinetics of charge transport processes, including electronic conduction, charge transfer, and solid-state diffusion. The approach proposed herein offers an unprecedented route for engineering SX anodes to boost Li-ion storage.

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Section: Introductionmentioning

confidence: 99%

Boosted Lithium-Ion Transport Kinetics in n-Type Siloxene Anodes Enabled by Selective Nucleophilic Substitution of Phosphorus

Kim,

Kang

et al. 2024

Nano-Micro Lett.

View full text Add to dashboard Cite

show abstract

Elucidating the effects of B/Al doping on the structure stability and electrochemical properties of silicene using DFT

Abstract: B, Al and B–Al doped silicene show excellent structural stability, electrochemical performance and strong lithium storage ability.

Cited by 1 publication

References 48 publications

Boosted Lithium-Ion Transport Kinetics in n-Type Siloxene Anodes Enabled by Selective Nucleophilic Substitution of Phosphorus

Boosted Lithium-Ion Transport Kinetics in n-Type Siloxene Anodes Enabled by Selective Nucleophilic Substitution of Phosphorus

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