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

Vergara, J.M.; Flórez, Elizabeth; Correa, J.D.

doi:10.1088/2053-1591/ab66a6

Cited by 35 publications

(3 citation statements)

References 38 publications

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“…We obtained the lattice constants of the optimized pristine BlueP of a = 13.2874 Å, b = 13.2874 Å, and c = 20 Å. The morphology of the optimized SV system is in good agreement with Vergara, et al's work [21] for an armchair BlueP nanotube. As shown in Table 1, the P-P bond lengths of the SV system are slightly shorter than the corresponding bond lengths of pristine BlueP.…”

Section: Stability and Geometrical Configurationssupporting

confidence: 80%

Electric Field as A Novel Switch to Enhance Optical Absorption Spectra of Defect Blue Phosphorene Thin-films

Duy¹,

Dang²,

Anh³

2022

MaP

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Improvement of the optical absorption coefficient is essential to enhance the light conversion efficiency of thin-film organic solar cells. Here we report the use of an external electric field as a novel switch to improve the optical absorption capacity of two-dimensional defect blue phosphorene (BlueP) systems. Using the density functional theory with van der Waals functionals, we investigate the structural, electronic, magnetic and optical absorption properties of the pristine, single-vacancy (SV) BlueP thin films, and a BlueP system absorbing a Vanadium adatom. We demonstrate that a SV BlueP layer would exhibit half-metallic and its absorption spectrum under an electric field parallel to the material plane is significantly enhanced in the ultra-violet region. More interestingly, when a Vanadium transition metal is absorbed on a pristine BlueP, the applied electric field perpendicular to the BlueP plane not only doubles the optical absorption coefficient, but also switches ON/OFF the magnetic moments of this system. The prominent red shift of the absorption spectra towards the visible light range under selected polarized directions paves a novel way to engineer solar cell devices with BlueP materials.

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Section: Stability and Geometrical Configurationssupporting

confidence: 80%

Electric Field as A Novel Switch to Enhance Optical Absorption Spectra of Defect Blue Phosphorene Thin-films

Duy¹,

Dang²,

Anh³

2022

MaP

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“…In addition, the dynamical-stability of Ortho-SiNS supports the synthesis of Ortho-SiNS experimentally with the aid of the present method. Next, the electronic property of pristine Ortho-SiNS is studied using energy band structure and projected density of states (PDOS) maps [43][44][45][46][47][48]. The pictorial representation of the band structure along with the PDOS plot is shown in figure 3.…”

Section: Geometrical Details and Electronic Features Of Ortho-sinsmentioning

confidence: 99%

Novel orthorhombic silicane nanosheet as a sensing material for acrolein and propanol—a first-principles investigation

Nagarajan¹,

Chandiramouli²

2022

Semicond. Sci. Technol.

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Currently, the elemental monolayer materials attracted great interest among the research communities due to their stability, selectivity, and sensitivity towards hazardous vapour or gas molecules. In this research work, we deployed an orthorhombic silicane nanosheet (Ortho-SiNS) as a sensing element to detect acrolein and propanol at ambient conditions. Initially, the structural firmness of Ortho-SiNS is verified with the support of formation energy. Subsequently, the electronic features of the base substrate are discussed using band structure along with projected density of states maps. The estimated energy gap of Ortho-SiNS is found to be 4.179 eV. The interaction behaviour of target air pollutants on Ortho-SiNS is investigated by ascertaining Bader charge transfer, relative band gap changes, and adsorption energy. In the present work, the adsorption energy is calculated in the scope of −0.305 eV to −1.039 eV, which validates the physisorption of acrolein and propanol on Ortho-SiNS. The outcomes recommended that the Ortho-SiNS can be employed as a promising chemical sensor to sense acrolein and propanol molecules from cigarette smoke.

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“…Defects are essential for a crystal to be in equilibrium. One can find various types of defects; like Stone-Wales (SW) defect, Single vacancy (SV), and double vacancy (DV) defects in low dimensional materials [14][15][16]. Most of them are easy to distinguish each other and correlate with their atomic structures with simulated scanning tunneling microscopy (STM) images.…”

Section: Introductionmentioning

confidence: 99%

Tuning Structural and Electronic Properties of Phosphorene with Vacancies

Pantha¹,

Chauhan²,

Sharma³

et al. 2020

J. Nep. Phys. Soc.

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Two dimensional materials show multiple applications including in semiconductor devices and gaseous storage. We have carried out First-Principles calculations to study the geometrical structures, stability and electronic/magnetic properties of pristine as well as double vacancy phospherene. Calculations are based on Density Functional Theory (DFT) taking an account of van der Waals (vdW) interaction in the DFT-D2 approach within Generalized Gradient Approximation (GGA). Modeling and simulation have been performed with Quantum ESPRESSO (QE) codes. The supercell of 4×4 structure, whose building block is an orthogonal unit cell with four phosphorous atoms, is used to model the samples. Based on the stability of defected single layer phosphorene, a couple of structures (DV(5|8|5)-1 and DV(5|8|5)-2) have been considered to calculate their formation energy, band structure and other properties. Formation energy values find the former structure (DV(5|8|5)-1) more favorable to create than the later one. A band gap of 0.86eV for pristine phospherene, an excellent agreement with the experiment, validates the results of present calculations. The phosphorene with double vacancy, however, shows significant changes in electronic bands with reference to the pristine one. The band gap for DV(5|8|5)-1 and DV(5|8|5)-2 systems are found to be 1.01eV and 0.1 eV respectively. No magnetic moment in both the pure and defected (double vacancy) phospherene monolayer approves that only the vacancies are not enough to induce magnetic properties in phosphorene.

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

Cited by 35 publications

References 38 publications

Electric Field as A Novel Switch to Enhance Optical Absorption Spectra of Defect Blue Phosphorene Thin-films

Electric Field as A Novel Switch to Enhance Optical Absorption Spectra of Defect Blue Phosphorene Thin-films

Novel orthorhombic silicane nanosheet as a sensing material for acrolein and propanol—a first-principles investigation

Tuning Structural and Electronic Properties of Phosphorene with Vacancies

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