Sensing behavior of BN nanosheet toward nitrous oxide: A DFT study

Samadizadeh, Marjaneh; Peyghan, Ali Ahmadi; Rastegar, Somayeh F.

doi:10.1016/j.cclet.2015.05.048

Cited by 152 publications

(15 citation statements)

References 22 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Our main aim is to predict the sensitivity of the HOMO–LUMO energy gap ( E g ) of HBC to the presence of CP gas. Several papers have shown that E g relates to the electrical conductivity according to equation , and it can be used as an appropriate index for the response of a sensor to an agent:

σ = {AT}^{3 / 2} exp ((), \frac{- E_{normalg}}{2 kT})

where k is the Boltzmann constant and A (electrons m −3 K −3/2 ) is a constant.…”

Section: Methodsmentioning

confidence: 99%

See 1 more Smart Citation

The effect of electric field and Al doping on the sensitivity of hexa‐peri‐hexabenzocoronene nanographene to chloropicrin

Hosseinian

Gharachorloo

Lighvani

et al. 2018

Applied Organom Chemis

View full text Add to dashboard Cite

It has been previously reported that the recently synthesized hexa‐peri‐hexabenzocoronene (HBC) nanographene cannot detect toxic chloropicrin (CP) gas. To overcome this problem, we examined the effect of Al doping and applying an electric field on the sensitivity of HBC towards CP gas by means of density functional theory calculations. We found that the Al‐doping process significantly increases the adsorption energy of CP gas from −7.1 to −39.9 kcal mol−1 but decreases the sensitivity of HBC. By applying an electric field, the HBC is polarized with two different electrostatic potentials on its different surfaces, which increases the adsorption energy. By increasing the electric field strength, the adsorption energy and electronic sensitivity of HBC are increased. We predicted that in the presence of an electric field of about −0.025 au, HBC can act as an electronic senor or a work function‐type sensor with a short recovery time. At this field, the electrical conductivity of HBC is significantly increased on CP adsorption which generates an electrical signal. Increasing the electric field to higher intensities is not favourable because of increasing recovery times, and decreasing it to lower intensities reduces the sensitivity of HBC.

show abstract

σ = {AT}^{3 / 2} exp ((), \frac{- E_{normalg}}{2 kT})

where k is the Boltzmann constant and A (electrons m −3 K −3/2 ) is a constant.…”

Section: Methodsmentioning

confidence: 99%

“…[50] Our main aim is to predict the sensitivity of the HOMO-LUMO energy gap (E g ) of HBC to the presence of CP gas. Several papers have shown that E g relates to the electrical conductivity according to equation (2), and it can be used as an appropriate index for the response of a sensor to an agent: [51][52][53][54][55][56][57][58][59]…”

Section: Introductionmentioning

confidence: 99%

The effect of electric field and Al doping on the sensitivity of hexa‐peri‐hexabenzocoronene nanographene to chloropicrin

Hosseinian

Gharachorloo

Lighvani

et al. 2018

Applied Organom Chemis

View full text Add to dashboard Cite

show abstract

“…17,18 For BN modication, the doped BN nanosheets were explored for developing a sensor for detecting harmful gases. [19][20][21] Recently, III-V nanostructures have attracted great attention for their potential applications in novel electronic, [22][23][24] optical, [25][26][27] and electrochemical devices. [28][29][30] One of the III-V nanostructures were gallium nitride nanosheets (GaNNSs) which have been theoretically predicted [31][32][33] and then experimentally discovered.…”

Section: Introductionmentioning

confidence: 99%

Adsorption performance of M-doped (M = Ti and Cr) gallium nitride nanosheets towards SO₂ and NO₂: a DFT-D calculation

Roohi

Ardehjani

2020

RSC Adv.

View full text Add to dashboard Cite

show abstract

“…Recently the adsorption of heterocyclic compounds on nanostructures is investigated . Indeed, the interactions of some molecules with boron nitride nanostructure are reported . The purpose of the present work is to investigate the adsorption of oxazole and isoxazole on the pristine B 12 N 12 nanocluster based on the analysis of structure, energies, HOMO‐LUMO gaps (HLG), hardness, electrophilicity and stability properties using density functional theory (DFT) calculations.…”

Section: Introductionmentioning

confidence: 99%

Probing the adsorption behavior of oxazole and isoxazole heterocyclic compounds onto B₁₂N₁₂ nanocluster surface in gas and aqueous mediums through DFT calculations

Hamooleh

Beni

Shakerzadeh

2018

Applied Organom Chemis

View full text Add to dashboard Cite

The adsorption of oxazole and isoxazole molecules over the pristine B 12 N 12 nanocluster is investigated in terms of its geometric, the adsorption energies and the electronic properties using density functional theory calculations.The results indicate that the pristine cluster effectively chemisorbs with the oxazole and isoxazole molecules through their nitrogen atoms; whereas the interaction through the oxygen atoms is not considerable. The HOMO-LUMO gap of the cluster decrease by the adsorption of heterocycle rings. The role of solvent in improving the adsorption properties over the B 12 N 12 surface is also considered. The obtained adsorption energies in aqueous medium are more negative than gas phase implied to the stability of the B 12 N 12 / heterocycles complexes in the aqueous medium. Indeed, the interactions of some oxazole and isoxazole derivatives with this cluster are also investigated. The current study provides the knowledge about the performance of the B 12 N 12 cluster in adsorbing oxazole and isoxazole moleculest.

show abstract

Sensing behavior of BN nanosheet toward nitrous oxide: A DFT study

Cited by 152 publications

References 22 publications

The effect of electric field and Al doping on the sensitivity of hexa‐peri‐hexabenzocoronene nanographene to chloropicrin

The effect of electric field and Al doping on the sensitivity of hexa‐peri‐hexabenzocoronene nanographene to chloropicrin

Adsorption performance of M-doped (M = Ti and Cr) gallium nitride nanosheets towards SO₂ and NO₂: a DFT-D calculation

Probing the adsorption behavior of oxazole and isoxazole heterocyclic compounds onto B₁₂N₁₂ nanocluster surface in gas and aqueous mediums through DFT calculations

Contact Info

Product

Resources

About

Sensing behavior of BN nanosheet toward nitrous oxide: A DFT study

Cited by 152 publications

References 22 publications

The effect of electric field and Al doping on the sensitivity of hexa‐peri‐hexabenzocoronene nanographene to chloropicrin

The effect of electric field and Al doping on the sensitivity of hexa‐peri‐hexabenzocoronene nanographene to chloropicrin

Adsorption performance of M-doped (M = Ti and Cr) gallium nitride nanosheets towards SO2 and NO2: a DFT-D calculation

Probing the adsorption behavior of oxazole and isoxazole heterocyclic compounds onto B12N12 nanocluster surface in gas and aqueous mediums through DFT calculations

Contact Info

Product

Resources

About

Adsorption performance of M-doped (M = Ti and Cr) gallium nitride nanosheets towards SO₂ and NO₂: a DFT-D calculation

Probing the adsorption behavior of oxazole and isoxazole heterocyclic compounds onto B₁₂N₁₂ nanocluster surface in gas and aqueous mediums through DFT calculations