First principles studies of electronic and optical properties of helium adsorption on Sc-doped BN monolayer

Rezaei, Omid; Shahri, Zahra; Jalilian, Jaafar; Jamshidi, Morteza; Zolfaghar, Narges

doi:10.1007/s13738-015-0672-2

Cited by 19 publications

(5 citation statements)

References 39 publications

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“…This material is very promising for ultraviolet laser devices and assumed, based on the strong luminescence peak observed at 5.765 eV, that it is a direct-band-gap semiconductor 6 . Despite these good features in bulk h-BN, monolayer h-BN as two-dimensional atomic layered materials similar to graphene, white graphene called, that has a honeycomb lattice with sp 2 bonding orbitals between B and N atoms have been of attractive aspects 12,13 . In addition to superb thermal stability, high thermal conductivity 14 , modified elastic properties 15 and high electrical resistance are good features for boron nitride nanosheet 16 .…”

Section: Introductionmentioning

confidence: 99%

Tuning of the electronic and optical properties of single-layer boron nitride by strain and stress

Jalilian

Safari

2016

Diamond and Related Materials

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Section: Introductionmentioning

confidence: 99%

Tuning of the electronic and optical properties of single-layer boron nitride by strain and stress

Jalilian

Safari

2016

Diamond and Related Materials

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“…Moreover, Figure 7 depicts the valence charge distribution of the four optimized adsorption configurations. Upon examination of Figure 7, it is evident that there was observable overlap for the first four adsorption configurations, indicating partial electron transfer during the adsorption process between formaldehyde molecules and the Fe-GH substrate [55,56]. This suggests the formation of robust chemical bonds between iron and oxygen atoms, aligning with the characteristic chemical adsorption mechanism [57].…”

Section: Adsorption Properties Of Formaldehyde On Fe-doped Graphemementioning

confidence: 93%

Optimizing the Local Charge of Graphene via Iron Doping to Promote the Adsorption of Formaldehyde Molecules—A Density Functional Theory Study

Zhang,

Chen,

Cheng

et al. 2023

Coatings

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Formaldehyde is a colorless, pungent, and highly volatile toxic gas known for its detrimental effects on the brain, respiratory, and nervous systems. The adsorption method emerges as an effective approach for detecting and mitigating formaldehyde gas, with the adsorption material serving as its core component. Graphene, a two-dimensional nanomaterial with remarkable properties, exhibits enhanced adsorption capabilities when subjected to metal doping, which alters its local geometric and charge characteristics. In this investigation, theoretical first-principles density functional technology was employed to optimize the efficiency of Fe-doped graphene in formaldehyde adsorption. The calculated adsorption bond length and energy were used to determine the type of adsorption. Then, the calculated Bader charge, density of states (partial density of states), and differential valence charge density distribution were used to analyze the electron transfer process before and after adsorption. Finally, the theoretical optical properties analysis result was applied to analyze the potential of Fe-doped graphene for formaldehyde detection. The findings indicated that Fe-doped graphene constitutes a viable and stable doping structure, accompanied by a notable shift in valence charge distribution around the doped iron atom. This altered charge distribution facilitated the chemical adsorption process, leading to reduced adsorption spacing and increased adsorption energy. Throughout the chemical adsorption process, there was evident charge transfer between carbon (formaldehyde) and iron atoms, as well as between oxygen (formaldehyde) and iron atoms. The formation of adsorption bonds primarily involved the p-orbital electrons of carbon and oxygen atoms, along with the p- and d-orbital electrons of iron atoms. Ultimately, the Fe-doped graphene material exhibited promising applications in the realm of formaldehyde molecular detection, marked by significant theoretical disparities in optical properties before and after the adsorption process.

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“…Therefore, this method is applicable to the general mathematical forms of wave functions. Using this method, it is possible to calculate the electron transmissions in different types of interconnections and links and obtain a suitable justification for other parameters 54 , 55 . Since fullerene C 60 has the ability to accept 6 electrons, it is commonly used in donor–acceptor systems such as solar cells and the like.…”

Section: Methodsmentioning

confidence: 99%

Molecular modelling of fullerene C60 functionalized by nitric oxide for use in biological environment

Moztarzadeh,

Jamshidi,

Taherpour

et al. 2024

Sci Rep

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The unique potential of fullerene C60 for various biological applications has ignited significant interest. However, its inherent non-polarity poses a critical challenge for its effective integration within biological systems. This study delves into the intricate physicochemical characteristics of the innovative [C60 + NO] complex using density functional theory and time-dependent density functional theory. The computational analyses encompass molecular charge, surface electrostatic potential, and dipole moment evaluations. Impressively, the dipole moment of the [C60 + NO] complex significantly increases to 12.92 D. Meticulous surface analysis reveals a subtle interplay between molecular structures, indicating weak interactions. The analysis of the absorption spectrum unveils a noteworthy red-shift of 200 nm subsequent to complex formation. To elucidate the electron transfer mechanisms, we explore photo-induced electron transfer through CAM-B3LYP. This exploration elucidates intricate pathways governing electron transfer, with complementary insights gleaned from Marcus theory's outputs, especially the Gibbs free energy of electron transfer. Changes in the physicochemical properties of approaching C60 and NO molecules reveal interesting results compared to separate molecules. These findings resonate profoundly in the context of potential biological and pharmaceutical utilization. With implications for the biomedical area, the outcomes linked to the [C60 + NO] complex kindle optimism for pioneering biomedical applications.

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First principles studies of electronic and optical properties of helium adsorption on Sc-doped BN monolayer

Cited by 19 publications

References 39 publications

Tuning of the electronic and optical properties of single-layer boron nitride by strain and stress

Tuning of the electronic and optical properties of single-layer boron nitride by strain and stress

Optimizing the Local Charge of Graphene via Iron Doping to Promote the Adsorption of Formaldehyde Molecules—A Density Functional Theory Study

Molecular modelling of fullerene C60 functionalized by nitric oxide for use in biological environment

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