First-principles investigation of the electronic and field emission properties of C-doped ZnO nanotube

Farmanzadeh, Davood; Tabari, Leila

doi:10.1007/s11224-014-0423-5

Cited by 6 publications

(2 citation statements)

References 66 publications

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“…Thus, ZnONT possess potential applications in many areas, such as optoelectronics devices [43,44], photo catalysis [45,46], H 2 O detector, biosensors [47][48][49], pH sensing device [50] and gas sensors [51,55].…”

Section: Page 6 Of 34mentioning

confidence: 99%

DFT study of adsorption of picric acid molecule on the surface of single-walled ZnO nanotube; as potential new chemical sensor

Farmanzadeh

Tabari

2015

Applied Surface Science

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Section: Page 6 Of 34mentioning

confidence: 99%

DFT study of adsorption of picric acid molecule on the surface of single-walled ZnO nanotube; as potential new chemical sensor

Farmanzadeh

Tabari

2015

Applied Surface Science

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“…Among various types of zinc oxide nanostructures, nanotubes are very important because of their higher surface-to-volume ratio, low density and high porosity [16][17][18]. Therefore, ZnONT possess potential applications in different areas, such as optoelectronics devices, biosensors and gas sensors [19][20][21]. ZnO nanotubes (ZnONTs) have been experimentally synthesized by different methods [22,23].…”

Section: Introductionmentioning

confidence: 99%

Influence of CO<sub>2</sub> Molecules Adsorption on the Electronic Properties of Zigzag and Armchair ZnO Nanotubes

Makiabadi

Zakarianezhad

Esfandiarpoor

2019

JNanoR

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Here, the adsorption behavior of the CO2 molecules on electronic properties of zigzag and armchair ZnO nanotubes (ZnONTs) has been studied at M06-2X/6-31G(d) level of theory. It is found that CO2 molecules can be physically adsorbed on the nanotubes. Two minima structures A (monodentate) and B (bidentate) were found on the potential energy surface. Inspection of the results shows that in zigzag and armchair nanotubes, the monodentate complex is more stable than bidentate complex. Also, the stability of complexes increases by increasing the number of CO2 molecules. Comparison of adsorption energies shows that adsorption of CO2 molecules over zigzag (6, 0) model is stronger than armchair (4,4) model. In this work, the various parameters such as electronic chemical potential (m), hardness (ƞ), softness (S), the maximum amount of electronic charge (DNmax), electrophilicity index (ω), dipole moment and work function were investigated to evaluate the reactivity of structures. It is predicted that the conductivity and reactivity of nanotubes increase upon complexation. Based on the natural bond orbital (NBO) analysis, in all complexes charge transfer occurs from CO2 molecules to the nanotube. Theory of atoms in molecules (AIM) was also applied to characterize OCO2… Zn interaction in nanotubes. In addition, the interaction strength is studied through the reduced density gradient (RDG) function. It is predicted that the ZnONTs can be introduced as a favorable candidate in the design and construction of sensors for detecting CO2 molecules.

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Interplay of thermochemistry and Structural Chemistry, the journal (Volume 25, 2014, Issues 5–6) and the discipline

2015

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First-principles investigation of the electronic and field emission properties of C-doped ZnO nanotube

Cited by 6 publications

References 66 publications

DFT study of adsorption of picric acid molecule on the surface of single-walled ZnO nanotube; as potential new chemical sensor

DFT study of adsorption of picric acid molecule on the surface of single-walled ZnO nanotube; as potential new chemical sensor

Influence of CO<sub>2</sub> Molecules Adsorption on the Electronic Properties of Zigzag and Armchair ZnO Nanotubes

Interplay of thermochemistry and Structural Chemistry, the journal (Volume 25, 2014, Issues 5–6) and the discipline

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