Chemical functionalization induced photocatalytic performance for water splitting of silicene: A first-principles investigation

Guo, Gang; Jingzhong, Liu; Xu, Yan; Guo, Gepu; Tan, Siyi

doi:10.1016/j.colsurfa.2023.131379

Cited by 15 publications

(8 citation statements)

References 64 publications

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“…The bond length of the nearest neighbors and the lattice constant in graphene nanoribbons is considered 1.42 Å and 2.46 Å, respectively [53]. These values, for SiNR, are equal to 2.29 Å and 3.86 Å, respectively, and the buckling height is 0.44 Å [54]. In APNR, there are two in-plane lattice constants, which values are 3.270 Å and 4.43 Å.…”

Section: Calculation Methods 21 Structure Of Sensorsmentioning

confidence: 99%

Simulation of the Xenes nanoribbons for sensing CO, CO₂, and CH₄ gases

Alaee,

Sadeghzadeh,

Ostovari

2023

Phys. Scr.

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Xenes can be suitable candidates for sensing applications. So, their nanoribbon’s capabilities as carbon gas sensors have been investigated by employing tight-binding approximation coupling to Non-Equilibrium Green’s Function. The armchair type of graphene, silicene, and phosphorene nanoribbons (AGNR, ASiNR, and APNR) are selected from Xenes materials for sensing CO, CO2, and CH4 as carbon-based gases in different concentrations. Our study shows that AGNR-based sensors are sensitive to CO and CO2 gas molecules at low concentrations (below 0.15). ASiNR-based sensors have considerable sensitivity to all CO and CH4 gas molecule concentrations. However, APNR-based sensors can only detect CO2 gas molecules. While AGNR-based sensors show the best selectivity properties in the presence of three gases, and ASiNR-based sensors can select CO gas molecules from the rest. Although, APNR-based sensors show weak selectivity. Furthermore, due to their bond type, the APNR-based sensor has less recovery time than AGNR- and ASiNR-based gas sensors.

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Section: Calculation Methods 21 Structure Of Sensorsmentioning

confidence: 99%

Simulation of the Xenes nanoribbons for sensing CO, CO₂, and CH₄ gases

Alaee,

Sadeghzadeh,

Ostovari

2023

Phys. Scr.

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“…For example, Zhuang et al predicted the novel MA 2 Z 4 (M = Cr, Mo, W; A = Si, Ge; and Z = N, P) monolayers and the graphene/borophene heterostructures by using a method of machine learning of interatomic potentials combined ab initio datasets. Some excellent physical properties, such as high carrier mobility, adjustable band gap, intrinsic magnetic characteristics, good mechanical properties, and excellent thermoelectric performance, have been found in these materials, which allow these materials to show outstanding application potential in a variety of fields, such as photocatalysis, , optoelectronic devices, energy materials, , spin quantum devices, etc.…”

Section: Introductionmentioning

confidence: 99%

Gas Sensing Properties of Pd-Decorated GeSe Monolayer toward Formaldehyde and Benzene Molecules: A First-Principles Study

Guo,

Min,

et al. 2023

Langmuir

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In this study, the gas sensing properties of formaldehyde (HCHO) and benzene (C 6 H 6 ) adsorbed on two-dimensional (2D) pristine GeSe and Pd-decorated GeSe (Pd−GeSe) monolayers are studied by using firstprinciples calculations. The adsorption energies, electronic properties, optical properties, sensitivity, and recovery time of the gas adsorption systems have been thoroughly investigated. It is found that the adsorption of C 6 H 6 on two substrate surfaces and the adsorption of HCHO on pristine GeSe are examples of physical adsorption. However, after HCHO adsorption on the Pd−GeSe monolayer, the adsorption system exhibits an increased adsorption energy of −1.21 eV, which is more favorable compared with the other adsorption systems studied. Moreover, the electron localization function and charge transfer from Pd−GeSe to HCHO are significantly enhanced, indicating distinct chemical adsorption behavior. Furthermore, it demonstrates a larger band gap change rate of 18.8% and a significant enhancement of optical absorption upon the adsorption of HCHO on the Pd−GeSe monolayer. Additionally, the appropriate sensitivity and moderate recovery time for the adsorption of HCHO on the Pd−GeSe surface indicate that the Pd−GeSe monolayer possesses an outstanding sensing capability for HCHO gas.

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“…Fortunately, with the development of experimental technology and theoretical research progress, many approaches such as doping [18,19], strain engineering [20,21], adsorption [22,23], electric field regulation [24] have been proposed to modify the physical properties of 2D materials. Take silicene for example, previous study [25] have demonstrated that the electronic and magnetic properties of silicene can be tuned by light rare-earth metal substituted doping.…”

Section: Introductionmentioning

confidence: 99%

Janus-functionalization induced magnetism and improved optoelectronic properties in two-dimension silicene and germanene: insights from first-principles calculations

Guo

2023

J. Phys.: Condens. Matter

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In this paper, the structural stability, optoelectronic and magnetic properties of silicene and germanene monolayers Janus-functionalized simultaneously with hydrogen and alkali metal atoms (Li and Na) are investigated systematically by using first-principles calculations. The calculated results of the AIMD simulations and cohesive energies indicate that all functionalized cases have good stability. Meanwhile, the calculated band structures show that all functionalized cases retain the Dirac cone. Particularly, the cases of HSiLi and HGeLi show metallic nature but retain semiconducting characteristics. Besides, the above two cases can present obvious magnetic behavior and their magnetic moments are mainly originated by the p states of Li atom. The metallic property and weak magnetic character can also be found in the case of HGeNa. While the case of HSiNa exhibits the nonmagnetic semiconducting property with a indirect band gap of 0.42 eV calculated by the HSE06 hybrid functional. It is also found that the optical absorption in the visible region of silicene and germanene can be effectively improved by Janus-functionalization. Specifically, a high optical absorption of visible light in an order of 4.5×105 cm−1 can be observed in the case of HSiNa. Furthermore, in the visible region, the reflection coefficients of all functionalized cases can also be enhanced. These results demonstrate the feasibility of the Janus-functionalization method to modulate the optoelectronic and magnetic properties of silicene and germanene, expanding their potential applications in the fields of spintronics and optoelectronics.

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Chemical functionalization induced photocatalytic performance for water splitting of silicene: A first-principles investigation

Cited by 15 publications

References 64 publications

Simulation of the Xenes nanoribbons for sensing CO, CO₂, and CH₄ gases

Simulation of the Xenes nanoribbons for sensing CO, CO₂, and CH₄ gases

Gas Sensing Properties of Pd-Decorated GeSe Monolayer toward Formaldehyde and Benzene Molecules: A First-Principles Study

Janus-functionalization induced magnetism and improved optoelectronic properties in two-dimension silicene and germanene: insights from first-principles calculations

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Chemical functionalization induced photocatalytic performance for water splitting of silicene: A first-principles investigation

Cited by 15 publications

References 64 publications

Simulation of the Xenes nanoribbons for sensing CO, CO2, and CH4 gases

Simulation of the Xenes nanoribbons for sensing CO, CO2, and CH4 gases

Gas Sensing Properties of Pd-Decorated GeSe Monolayer toward Formaldehyde and Benzene Molecules: A First-Principles Study

Janus-functionalization induced magnetism and improved optoelectronic properties in two-dimension silicene and germanene: insights from first-principles calculations

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Simulation of the Xenes nanoribbons for sensing CO, CO₂, and CH₄ gases

Simulation of the Xenes nanoribbons for sensing CO, CO₂, and CH₄ gases