How do the doping concentrations of N and B in graphene modify the water adsorption?

Pham, Thi Tan; Pham, Thanh Ngoc; Chihaia, Viorel; Vu, Quang Anh; Trinh, Thuat T.; Pham, Trung Thanh; Le, Thang Van; Son, Do Ngoc

doi:10.1039/d1ra01506k

Cited by 15 publications

(15 citation statements)

References 59 publications

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“…The point charge in Table 3 shows that the C atom and O atoms of CO 2 always lose and gain negative charge, respectively. The N atom gains and the B atom loses negative charge, which agrees with then-type andp-type doping nature of these elements [29]. The final result is that the CO 2 -substrate interaction was established in such a way that the CO 2 molecule gains and the substrates donate negative charge for all cases.…”

Section: Resultssupporting

confidence: 76%

Insights into Interaction of CO\(_2\) with N and B-doped Graphenes

2022

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Graphene is a promising candidate for CO2 capture and storage. Doping graphene with other elements is an effective way to modify its CO2 storage ability. The literature has shown that the N and B doping could change the adsorption strength of CO2 on the graphene substrate. However, there is no research available to elucidate the adsorption sites and the physical properties underlying the interaction of CO2 with the N and B doped systems. Therefore, this paper is devoted to clarifying the current topic using the self-consistent van der Waals density functional theory calculations. The results showed that the N and B doping increases and decreases the adsorption energy of CO2, respectively. The reason is that there are more peaks of the electronic density of states of CO2 participating in the interaction with the N p orbital than with the B p orbital.

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Section: Resultssupporting

confidence: 76%

Insights into Interaction of CO\(_2\) with N and B-doped Graphenes

2022

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“…Furthermore, there is a large work function difference between graphene and p-GaNthe most commonly used contact layer in GaN-based LEDs, as seen from Table 1. This mismatch in work function creates an interface contact barrier which further hinders the transport of electrons and holes, increasing contact resistance and operating voltage in LED devices [26], [76]- [78].…”

Section: General Transfer Process and Application Of Graphene To Thin...mentioning

confidence: 99%

“…x Table 1: Work functions of GaN and graphene [26], [78] important applications in disinfection (air, water and surfaces), sterilization, curing, and gas sensing [1]- [4]. Conventional deep-UV lighting systems make use of mercury lamps.…”

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confidence: 99%

AlGaN nanowire deep ultraviolet light emitting diodes with graphene electrode

Parimoo

Zhang

Vafadar

et al. 2022

Applied Physics Letters

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Despite graphene being an attractive transparent conductive electrode for semiconductor deep ultraviolet (UV) light emitting diodes (LEDs), there have been no experimental demonstrations of any kind of semiconductor deep UV LEDs using a graphene electrode. Moreover, although aluminum gallium nitride (AlGaN) alloys in the format of nanowires are an appealing platform for surface-emitting vertical semiconductor deep UV LEDs, in particular, at short wavelengths, there are few demonstrations of AlGaN nanowire UV LEDs with a graphene electrode. In this work, we show that transferred graphene can serve as the top electrode for AlGaN nanowire deep UV LEDs, and devices emitting down to around 240 nm are demonstrated. Compared to using metal, graphene improves both the light output power and external quantum efficiency. Nonetheless, devices with a graphene electrode show a more severe efficiency droop compared to devices with metal. Here, we attribute the heating effect associated with the large contact resistance to be the major reason for the severe efficiency droop in the devices with a graphene electrode. Detailed scanning electron microscopy and Raman scattering experiments suggest that the nanowire height nonuniformity is the main cause for the large contact resistance; this issue could be potentially alleviated by using nanowires grown by selective area epitaxy that is able to produce nanowires with uniform height. This work, therefore, not only demonstrates the shortest wavelength LEDs using a graphene electrode but also provides a viable path for surface-emitting vertical semiconductor deep UV LEDs at short wavelengths.

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“…Furthermore, the peaks of the adsorbed BTA (right panel of Figure ), particularly for those in the range of −6 to 0 eV, are significantly broadened compared to those of free BTA (left panel). It is well-known that the interaction between the adsorbate and surface is due to the attraction between the occupied states of the substrate and the unoccupied states of the adsorbate and vice versa. , In this work, this property was regulated by changing the energy gap between the valance band maximum (VBM) of the surfaces with the lowest unoccupied molecular orbital (LUMO) of free BTA. From the DOS data, the VBM–LUMO gaps are in the order 3.31 > 2.18 > 2.01 > 1.27 eV for the clean, Fe-, Zn-, and Cu-KLN(001) surfaces, respectively.…”

Section: Resultsmentioning

confidence: 99%

Insights into Effects of Metal Cations on the Adsorption of Benzotriazole on Halloysite Nanotubes: An Experimental and DFT Study

Pham

Nguyen²,

Le³

et al. 2022

J. Phys. Chem. C

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Natural halloysite nanotubes (HNTs) have attracted great interest as smart nanocontainers of corrosion inhibitors. The adsorption behavior of corrosion inhibitors on HNTs will affect their loading capacity, a crucial property of smart nanocontainers. This work modified the surface of HNTs by preadsorbing metal cations (M2+: Fe2+, Zn2+, or Cu2+) to improve the adsorption of benzotriazole (BTA) on HNTs. The results based on the thermal gravimetric analysis showed that the loading capacities of BTA in Fe2+-, Zn2+-, and Cu2+-adsorbed HNTs were 8.25, 8.39, and 9.74 wt %, respectively, which are significantly higher than those in pristine HNTs of 4.57 wt %. Furthermore, density functional theory calculations exhibited that the adsorption energies of BTA on the M2+-adsorbed surfaces increased compared to that on the clean surface. Notably, the increasing trend of adsorption energies is in good agreement with that of measured loading capacities. Moreover, the presence of metal cations significantly enhances the charge transfer between BTA and the surface. The density of states analysis indicated that the adsorbed metal cations shifted the valence bands of the surface close to the Fermi level, thereby enhancing the coupling between the occupied bands of HNTs and the unoccupied orbitals of BTA.

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How do the doping concentrations of N and B in graphene modify the water adsorption?

Abstract: N and B doping content in graphene alters the microscopic geometrical structure and electronic properties of adsorbed water.

Cited by 15 publications

References 59 publications

Insights into Interaction of CO\(_2\) with N and B-doped Graphenes

Insights into Interaction of CO\(_2\) with N and B-doped Graphenes

AlGaN nanowire deep ultraviolet light emitting diodes with graphene electrode

Insights into Effects of Metal Cations on the Adsorption of Benzotriazole on Halloysite Nanotubes: An Experimental and DFT Study

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