Energetic, structural, and electronic properties of hydrogenated Al12P12 nanocluster

Peyghan, Ali Ahmadi; Pashangpour, Mansoureh; Bagheri, Zargham; Kamfiroozi, Mohammad

doi:10.1016/j.physe.2012.03.007

Cited by 38 publications

(5 citation statements)

References 29 publications

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“…The performance of inorganic semiconductors, which surpass organic materials based on long-term stability under electrical, mechanical, and environmental stress, serves as the basis for all conventional, commercially abundant types of electronic devices. Therefore, among all the substrates examined so far, inorganic nanoclusters are excellent candidates [33][34][35]. Various interactions of metals with nanoclusters have been reported in the literature for their NLO studies.…”

Section: Introductionmentioning

confidence: 99%

Exploring the second-order polarizability of copper doped silicon carbide nanocluster: toward a new NLO material

et al. 2023

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Nonlinear optical materials are widely used in optical and optoelectronic devices. The geometric, electronic, and NLO properties of copper-doped 2D silicon carbide nanoclusters (Cu@h-SiC) are investigated. The HOMO-LUMO gap (Eg) of the h-SiC nanocluster is significantly decreased by copper atom doping. All the isomers (A to G) showed a marked drop in Eg values. It is noticed that the Eg value decreased up to 46% of the original value. The partial as well as total density of state graphs for all seven structures indicate the emergence of new HOMOs between the frontier molecular orbitals of h-SiC. The isomer A exhibits a significant increase in both polarizability (α=669 au) and hyperpolarizability (βo=9.395×10-29 esu) values as compared to pure h-SiC. Global reactivity descriptors (IP, EA, and S) and low excitation energies endorse the enhanced NLO response of Cu@h-SiC. The EDDM (Electron density difference map) analysis is performed to gain insight into the electronic densities differences at the ground and excited levels. QTAIM analysis is used to investigate the type and nature of interaction between the Cu-atom and the h-SiC. TD-DFT calculations predict the absorption spectra in the visible and near-IR regions. This study may help in the fabrication of h-SiC-based materials with optimised NLO response.

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Section: Introductionmentioning

confidence: 99%

Exploring the second-order polarizability of copper doped silicon carbide nanocluster: toward a new NLO material

et al. 2023

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“…On the other word, fullerene-like hollow nanocages with noncarbon have attracted great attention owing to their special optoelectronic properties in recent years (Golberg et al, 1998;Strout, 2000;Fu et al, 2001;Stafström et al, 2001;Bertolus et al, 2004;Wang et al, 2005;Beheshtian et al, 2011;Ahmadi Peyghan et al, 2012;Beheshtian et al, 2012c). In particular, Group III-V nitrides are the most promising nanoscale materials in various fields.…”

Section: Introductionmentioning

confidence: 99%

Theoretical Study of Alkaline-Earth Metal (Be, Mg, and Ca)-Substituted Aluminum Nitride Nanocages With High Stability and Large Nonlinear Optical Responses

He¹,

Yang²,

et al. 2022

Front. Chem.

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By replacing one Al or N atom of aluminum nitride nanocage Al12N12 with an alkaline-earth metal atom, two series of compounds, namely, M@Al12N11 and M@Al11N12 (M = Be, Mg, and Ca), were constructed and investigated in theory. The substituted effect of alkaline-earth metal on the geometric structure and electronic properties of Al12N12 is studied in detail by density functional theory (DFT) methods. The calculated binding energies, HOMO–LUMO gaps, and VIE values of these compounds reveal that they possess high stability, though the NBO and HOMO analyses show that they are also excess electron compounds. Due to the existence of diffuse excess electrons, these alkaline-earth metal-substituted compounds exhibit larger first hyperpolarizabilities (β0) than pure Al12N12 nanocage. In particular, these considered compounds exhibit satisfactory infrared (IR) (>1800 nm) and ultraviolet (UV) (˂ 250 nm) transparency. Therefore, these proposed excess electron compounds with high stability may be regarded as potential candidates for new UV and IR NLO molecules.

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“…Study on B 12 N 12 nanocage has shown that because of exceptional structural properties, B 12 N 12 has its applications in adsorption and electrical devices [23,24]. Al 12 P 12 is also an important nanocluster of several theoretical studies for various applications [25,26]. B 12 P 12 is a refractory semiconductor substance with unique properties.…”

Section: Introductionmentioning

confidence: 99%

Zinc-Doped Boron Phosphide Nanocluster as Efficient Sensor for SO₂

Hussain

Chatha

Hussain

et al. 2020

Journal of Chemistry

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Adsorption of SO2 on pure B12P12 and Zn-doped B12P12 is investigated through density functional theory methods. Zn adsorption on BP delivers four optimized geometries: B-Top, P-top, b64, and ring-enlarged geometry with adsorption energies of −57.12 kJ/mol, −14.50 kJ/mol, −22.94 kJ/mol, and −14.83 kJ/mol, respectively. The adsorption energy of SO2 on pristine boron phosphide is −14.92 kJ/mol. Interaction of SO2 with Zn-doped boron phosphide gives four different geometries with adsorption energies of −69.76 kJ/mol, −9.82 kJ/mol, −104.92 kJ/mol, and −41.87 kJ/mol. Geometric parameters such as dipole moment, QNBO, frontier molecular orbital analysis, PDOS, and global indices of reactivity are performed to visualize the changes in electronic properties of B12P12 after Zn and SO2 adsorption.

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Energetic, structural, and electronic properties of hydrogenated Al12P12 nanocluster

Cited by 38 publications

References 29 publications

Exploring the second-order polarizability of copper doped silicon carbide nanocluster: toward a new NLO material

Exploring the second-order polarizability of copper doped silicon carbide nanocluster: toward a new NLO material

Theoretical Study of Alkaline-Earth Metal (Be, Mg, and Ca)-Substituted Aluminum Nitride Nanocages With High Stability and Large Nonlinear Optical Responses

Zinc-Doped Boron Phosphide Nanocluster as Efficient Sensor for SO₂

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Energetic, structural, and electronic properties of hydrogenated Al12P12 nanocluster

Cited by 38 publications

References 29 publications

Exploring the second-order polarizability of copper doped silicon carbide nanocluster: toward a new NLO material

Exploring the second-order polarizability of copper doped silicon carbide nanocluster: toward a new NLO material

Theoretical Study of Alkaline-Earth Metal (Be, Mg, and Ca)-Substituted Aluminum Nitride Nanocages With High Stability and Large Nonlinear Optical Responses

Zinc-Doped Boron Phosphide Nanocluster as Efficient Sensor for SO2

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Zinc-Doped Boron Phosphide Nanocluster as Efficient Sensor for SO₂