DFT study of structural, elastic, electronic and dielectric properties of blue phosphorus nanotubes

Hao, Junhua; Wang, Zhengjia; Jin, Qinhan

doi:10.1038/s41598-019-47764-7

Cited by 14 publications

(7 citation statements)

References 46 publications

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“…The theoretical premise for this kind of phosphorus-based nanosystems appeared in the article by Seifert et al back in 2000 [11], and other theoretical studies followed in later years (see, for instance, [12]). But the largest number of reports on phosphorene nanotubes (PNTs) have come out in recent times [13][14][15][16][17][18][19][20][21][22][23][24][25][26][27][28][29][30][31][32]. The vast majority of these works correspond to theoretical first-principle investigations (including density functional theory (DFT) calculations), covering a wide spectrum of physical and chemical properties.…”

Section: Introductionmentioning

confidence: 99%

Effects of single vacancy on electronic properties of blue-phosphorene nanotubes

Vergara

Flórez

Correa

2020

Mater. Res. Express

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We investigate the electronic properties of blue-phosphorene nanotubes using density functional theory first-principle calculations, taking into account, in particular, the presence of atom vacancies in the structure. The study considers both zigzag and armchair achiral configurations and reports on the structure and the electron energy states of the nanostructure. Compared to pristine blue-phosphorene nanotubes, which exhibit values of the fundamental bandgap between one and two electron-volts. For atomic single vacancies, the incorporation of spin-polarization helps to identify the induction of localized mid-gap states in the blue phosphorene nanotubes. The difference of energy between the highest near-valence and lower near-conduction localized states is, approximately, of 0.5 eV. Also the increase of the single vacancies concentration leads to the formation of additional bands that change the energy gap of the system.

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Section: Introductionmentioning

confidence: 99%

Effects of single vacancy on electronic properties of blue-phosphorene nanotubes

Vergara

Flórez

Correa

2020

Mater. Res. Express

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“…The optimized P─P bond length and P─P─P bond angles are calculated as 2.25 Å, and 102.3°, respectively, which agrees well with the literature. [ 53,54 ] Mild structural distortion in both bond length (2.26 Å) and bond angle (105°) are evident near the vacancy‐induced region in GPM vac , as shown in Figure 1b. We find that the pristine GPM is semiconducting in nature with distinct band‐gap energy of ≈0.5 eV, however GPM vac turns out to be metallic, as shown in Figure 1c,d.…”

Section: Resultsmentioning

confidence: 94%

Efficient Sensing of Selected Amino Acids as Biomarker by Green Phosphorene Monolayers: Smart Diagnosis of Viruses

Panigrahi

Pal

Panigrahi

et al. 2022

Advcd Theory and Sims

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Effective techniques for the detection of selected viruses detection of their amino acids (AAs) constituents are highly desired, especially in the present COVID pandemic. Motivated by this, we have used density functional theory (DFT) simulations to explore the potential applications of green phosphorene monolayer (GPM) as efficient nanobio-sensor. We have employed van der Waals induced calculations to study the ground-state geometries, binding strength, electronic structures, and charge transfer mechanism of pristine, vacancy-induced and metal-doped GPM to detect the selected AAs, such as glycine, proline and aspartic, in both aqueous and non-aqueous media. We find that the interactions of studied AAs are comparatively weak on pristine (−0.49 to −0.76 eV) and vacancy-induced GPM as compared to the metal-doped GPM (−0.62 to −1.22 eV). Among the considered dopants, Ag-doping enhances the binding of AAs to the GPM stronger than the others. In addition to appropriate binding energies, significant charge transfers coupled with measurable changes in the electronic properties further authenticate the potential of GPM. Boltzmann thermodynamic analysis have been used to study the sensing mechanism under varied conditions of temperatures and pressure for the practical applications. Our findings signify the potential of GPM based sensors towards efficient detection of the selected AAs.

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“…and L 0 , R, and δR are the tube's length corresponding to its equilibrium volume, radius, and thickness, respectively [21][22][23].…”

Section: Resultsmentioning

confidence: 99%

C-57 nanotube: electronic, optical, and mechanical properties by DFT calculations

Asadpour

Jafari

2023

Mater. Res. Express

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Electronic, optical, and mechanical properties of single-walled C-57 carbon nanotube have been investigated within the framework of density functional theory (DFT). It was found that for the nanotube, there is a direct relationship between its radius and Young's modulus: larger radius leads to larger Young's modulus. Optical properties have been calculated within a NORMCONS pseudopotential type (Von Barth-Car Method) whit Perdew-Zunger (LDA) exch-correlation scalar relativistic functional type, showing that decrease in radius of the nanotube increases both static refractive index and dielectric constant is increased. Examining band structure and density of states (DOS) further reveals that this nanotube is a metallic carbon allotrope. The potential ability of lithium (Li) and sodium (Na) adsorption on single-layer C-57 nanotube has also been evaluated at vdW-DF3-OPT2, PBEsol and DFT-D3 levels of theory. Preferred Li or Na adsorption sites have accordingly been identified in terms of adsorption energy; and geometries of 1 up to 4 adsorbed Li or Na atoms on the outside of the nanotube was also studied. Results of the adsorption energy and the open circuit voltage (OCV) showed that this nanostructure could be a suitable material for lithium or sodium storage. In addition, suitable theoretical storage capacity (278.92 mAh/g) was obtained as an anode material.

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DFT study of structural, elastic, electronic and dielectric properties of blue phosphorus nanotubes

Cited by 14 publications

References 46 publications

Effects of single vacancy on electronic properties of blue-phosphorene nanotubes

Effects of single vacancy on electronic properties of blue-phosphorene nanotubes

Efficient Sensing of Selected Amino Acids as Biomarker by Green Phosphorene Monolayers: Smart Diagnosis of Viruses

C-57 nanotube: electronic, optical, and mechanical properties by DFT calculations

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