On the impact of adsorbed gas molecules on the anisotropic electro-optical properties of β<sub>12</sub>-borophene

Hieu, Nguyen N.; Nguyen, Chuong V.; Phuc, Huynh V.; Hoi, Bui D.

doi:10.1039/d3cp01938a

Cited by 2 publications

(1 citation statement)

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“…37 The influence of gate voltage on the blueshift (in the x -direction) and redshift (in the y -direction) spectra has been studied, specifically through multi-interband transitions. 38 Recent theoretical work 39 has investigated the impact of adsorbed gas molecules on the electronic and optical properties of monolayer β 12 -borophene, revealing that optical spectra exhibit redshifts (blueshifts) for longitudinal/transverse (Hall) components when molecules are on inversion-symmetrical atoms and redshifts (blueshifts) for longitudinal (transverse/Hall) components when molecules are on central atoms. The optical conductivity of strained monolayer β 12 -borophene has been recently analyzed using the Kubo formula and a five-band tight-binding model.…”

Section: Introductionmentioning

confidence: 99%

Electron–phonon coupling effect on the optical absorption of gated β₁₂-borophene

Phong,

Phuc,

Phuong

2024

Phys. Chem. Chem. Phys.

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Section: Introductionmentioning

confidence: 99%

Electron–phonon coupling effect on the optical absorption of gated β₁₂-borophene

Phong,

Phuc,

Phuong

2024

Phys. Chem. Chem. Phys.

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Investigating electrocatalytic properties of β12-borophene as a cathode material for an efficient lithium-oxygen battery: a first-principles study

Fwalo,

Kochaev,

Mapasha

2024

Appl Nanosci

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Responding to the pressing need to mitigate climate change effects due to fossil fuel consumption, there is a collective push to transition towards renewable and clean energy sources. However, the effectiveness of this move depends on an efficient energy storage system that surpasses current lithium-ion battery technology. The lithium-oxygen battery, having significantly high theoretical specific capacity compared to other systems, has emerged as a promising solution. However, the issues of poor cathode electrode conductivity and slow kinetics during discharge product formation have limited its practical applications. In this work, the first principles-based density functional theory was used to investigate the electrocatalytic properties of β12-borophene as a cathode electrode material for a high-performance lithium-oxygen battery. The adsorption energy, charge density distributions, Gibbs free energy changes, and diffusion energy barriers of lithium superoxide (LiO2) on β12-borophene were calculated. Our findings revealed several important insights: The adsorption energy was found to be − 3.70 eV, suggesting a strong tendency for the LiO2 to remain anchored to the material during the discharging process. The dynamics in the charge density distributions between LiO2 and the β12-borophene substrate exhibited complex behavior. The analysis of the Gibbs free energy changes of the reactions yielded an overpotential of − 1.87 V, this moderate value suggests spontaneous reactions during the formation of the discharge products. Most interestingly, the density of states and band structure analysis suggested the preservation of metallic properties and improved electrical conductivity of the material after the adsorption of LiO2. Additionally, β12-borophene has a relatively low diffusion energy barrier of 1.08 eV, implying effortless diffusion of the LiO2 and an increase in the rate of discharging process. Ultimately, the predicted electronic properties of β12-borophene, make it a strong candidate as a cathode electrode material for an efficient lithium-oxygen battery.

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On the impact of adsorbed gas molecules on the anisotropic electro-optical properties of β₁₂-borophene

Abstract: We theoretically study the role of adsorbed gas molecules on the electronic and optical properties of monolayer β12-borophene with {a,b,c,d,e} atoms in its unit cell.

Cited by 2 publications

References 54 publications

Electron–phonon coupling effect on the optical absorption of gated β₁₂-borophene

Electron–phonon coupling effect on the optical absorption of gated β₁₂-borophene

Investigating electrocatalytic properties of β12-borophene as a cathode material for an efficient lithium-oxygen battery: a first-principles study

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On the impact of adsorbed gas molecules on the anisotropic electro-optical properties of β12-borophene

Abstract: We theoretically study the role of adsorbed gas molecules on the electronic and optical properties of monolayer β12-borophene with {a,b,c,d,e} atoms in its unit cell.

Cited by 2 publications

References 54 publications

Electron–phonon coupling effect on the optical absorption of gated β12-borophene

Electron–phonon coupling effect on the optical absorption of gated β12-borophene

Investigating electrocatalytic properties of β12-borophene as a cathode material for an efficient lithium-oxygen battery: a first-principles study

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On the impact of adsorbed gas molecules on the anisotropic electro-optical properties of β₁₂-borophene

Electron–phonon coupling effect on the optical absorption of gated β₁₂-borophene

Electron–phonon coupling effect on the optical absorption of gated β₁₂-borophene