Adsorption and electronic structure study of thiazole on the (6,0) <i>zigzag</i> single-walled boron phosphide nanotube

Sayyad-Alangi, S. Zahra; Baei, Mohammad T.; Hashemian, Saeedeh

doi:10.1080/17415993.2012.745127

Cited by 13 publications

(6 citation statements)

References 24 publications

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“…Synthesis of nanosized BP structures and the demonstration of BP-based electrodes for sensitized liquid junction photovoltaic solar cells were reported by Schroten et al 23 Stability, functionalization and various applications of BP nanotubes (NTs) were also studied. 24,25 It was also shown that Si doping in single walled BPNTs results in a reduction of the electronic band gap and an increase of electrical conductance. 26 Moreover, Sahin et al predicted the stability of monolayer boron phosphide with hexagonal crystal symmetry (h-BP).…”

Section: Introductionmentioning

confidence: 99%

Realization of a p–n junction in a single layer boron-phosphide

Çakır

Kecik

Şahin

et al. 2015

Phys. Chem. Chem. Phys.

122

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Two-dimensional (2D) materials have attracted growing interest due to their potential use in the next generation of nanoelectronic and optoelectronic applications. On the basis of first-principles calculations based on density functional theory, we first investigate the electronic and mechanical properties of single layer boron phosphide (h-BP). Our calculations show that h-BP is a mechanically stable 2D material with a direct band gap of 0.9 eV at the K-point, promising for both electronic and optoelectronic applications. We next investigate the electron transport properties of a p-n junction constructed from single layer boron phosphide (h-BP) using the non-equilibrium Green's function formalism. The n-and p-type doping of BP are achieved by substitutional doping of B with C and P with Si, respectively. C(Si) substitutional doping creates donor (acceptor) states close to the conduction (valence) band edge of BP, which are essential to construct an efficient p-n junction. By modifying the structure and doping concentration, it is possible to tune the electronic and transport properties of the p-n junction which exhibits not only diode characteristics with a large current rectification but also negative differential resistance (NDR). The degree of NDR can be easily tuned via device engineering.

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Section: Introductionmentioning

confidence: 99%

Realization of a p–n junction in a single layer boron-phosphide

Çakır

Kecik

Şahin

et al. 2015

Phys. Chem. Chem. Phys.

122

View full text Add to dashboard Cite

show abstract

“…The boron composed nanotubes have been more studied than those of phosphorus. Although BPNTs have not been synthesized yet, theoretical research during the last decade suggests that BPNTs may be good adsorbent materials for some molecules of environmental, industrial, pharmaceutical and catalytic interest, such as peroxide, phenol, imidazole, thiazole, carbon monoxide and even some anions such as cyanates and thiocyanates [9][10][11][12][13][14][15]. Studies reveal that the band gap of BPNTs is similar to that of their silicon carbide analogs (SiCNTs) [16,17].…”

Section: Introductionmentioning

confidence: 99%

Structural Stability and Electronic Properties of Boron Phosphide Nanotubes: A Density Functional Theory Perspective

et al. 2022

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Based on the Density Functional Theory (DFT) calculations, we analyze the structural and electronic properties of boron phosphide nanotubes (BPNTs) as functions of chirality. The DFT calculations are performed using the M06-2X method in conjunction with the 6-31G(d) divided valence basis set. All nanostructures, (n,0) BPNT (n = 5–8, 10, 12, 14) and (n,n) BPNT (n = 3–11), were optimized minimizing the total energy, assuming a non-magnetic nature and a total charge neutrality. Results show that the BPNT diameter size increases linearly with the chiral index “n” for both chiralities. According to the global molecular descriptors, the (3,3) BPNT is the most stable structure provided that it shows the largest global hardness value. The low chirality (5,0) BPNT has a strong electrophilic character, and it is the most conductive system due to the small |HOMO-LUMO| energy gap. The chemical potential and electrophilicity index in the zigzag-type BPNTs show remarkable chirality-dependent behavior. The increase in diameter/chirality causes a gradual decrease in the |HOMO-LUMO| energy gap for the zigzag BPNTs; however, in the armchair-type BPNTs, a phase transition is generated from a semiconductor to a conductor system. Therefore, the nanostructures investigated in this work may be suggested for both electrical and biophysical applications.

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“…Mirzaei and Giahi [ 13 ], and Mirzaei and Meskinfam [ 14 ] used density functional theory (DFT) calculations to study optimized geometry and characterize the electronic structure of BPNTs. Theoretical results were also obtained regarding the functionalization of single-walled BPNTs and their suitability for drug carriage, using DFT calculations, in two works by Zahra Sayyad-Alangi et al [ 15 , 16 ]. Lisenkov et al [ 17 ] calculated the equilibrium geometry and energetic stability of AlPNTs, employing DFT, and Mirzaei and Mirzaei [ 18 ] examined the electronic structure of AlPNTs also using DFT calculations.…”

Section: Introductionmentioning

confidence: 99%

Elastic Properties of Single-Walled Phosphide Nanotubes: Numerical Simulation Study

et al. 2022

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After a large-scale investigation into carbon nanotubes, significant research efforts have been devoted to discovering and synthesizing other nanotubes formed by chemical elements other than carbon. Among them, non-carbon nanotubes based on compounds of the elements of the 13th group of the periodic table and phosphorus. These inorganic nanotubes have proved to be more suitable candidates than carbon nanotubes for the construction of novel electronic and optical-electronic nano-devices. For this reason, until recently, mainly the structural and electrical properties of phosphide nanotubes were investigated, and studies to understand their mechanical behavior are infrequent. In the present work, the elastic properties of single-walled boron phosphide, aluminum phosphide, gallium phosphide and indium phosphide nanotubes were numerically evaluated using a nanoscale continuum modelling (also called molecular structural mechanics) approach. The force field constants required to assess the input parameters for numerical simulations were calculated for boron phosphide, aluminum phosphide, gallium phosphide and indium phosphide nanostructures using two different methods. The influence of input parameters on the elastic properties evaluated by numerical simulation was studied. A robust methodology to calculate the surface elastic moduli of phosphide nanotubes is proposed.

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Adsorption and electronic structure study of thiazole on the (6,0) zigzag single-walled boron phosphide nanotube

Cited by 13 publications

References 24 publications

Realization of a p–n junction in a single layer boron-phosphide

Realization of a p–n junction in a single layer boron-phosphide

Structural Stability and Electronic Properties of Boron Phosphide Nanotubes: A Density Functional Theory Perspective

Elastic Properties of Single-Walled Phosphide Nanotubes: Numerical Simulation Study

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