Structure and electronic properties of [AunV]λ (n = 1–9; λ = 0, ± 1) nanoalloy clusters within density functional theory framework

Ranjan, Prabhat; Das, Shayeri; Yadav, Poonam; Tandon, Hiteshi; Chaudhary, Shalini; Malik, Babita; Rajak, Sandip Kumar; Suhag, Vandana; Chakraborty, Tanmoy

doi:10.1007/s00214-021-02772-7

Cited by 7 publications

(2 citation statements)

References 60 publications

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“…Previously, it was reported that the local density approximation + U approach may be suitable to study the correlation effects of the CuXY 2 system due to the presence of transition metal atoms [54,55]. In recent years, hybrid exchange correlation with basis set LANL2DZ has been successfully applied to study various physicochemical properties of metallic as well as chalcopyrite clusters consisting of transition metal atoms [56][57][58][59][60][61][62][63][64][65]. Hybrid functional B3LYP and basis set LANL2DZ are adopted for the optimization of CuXY 2 .…”

Section: Computational Detailsmentioning

confidence: 99%

DFT investigation of structural and optoelectronic properties of glassy chalcogenide CuXY₂ (X = Sb, Bi; Y = S, Se, Te) molecules

Ranjan

Balasubramanian

2023

J. Phys. D: Appl. Phys.

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The structure, electronic, spectral, and optical properties of ternary semiconducting materials CuXY2 (X = Sb, Bi; Y= S, Se, Te) are computed by using Density Functional Theory (DFT) technique. The ground state configurations show that these systems have distorted rhomboidal structures in singlet states. It is found that CuSbY2 possesses higher Highest Occupied Molecular Orbital (HOMO) – Lowest Unoccupied Molecular Orbital (LUMO) energy gap than CuBiY2. We have employed three different levels of theories (B3LYP/LANL2DZ, Relativistic Effective – Core Potentials (RECPs) - CRENBL++, LANL08+) to study the electronic states. The energy gaps of these materials vary from 1.926 eV to 2.183 eV and 1.862 eV to 2.340 eV respectively at different levels of theory, suggesting their suitability as solar cell absorbents. The DFT based global structural descriptors are computed and analysed with the help of vertical ionization energy, and vertical electron affinity. The optical properties such as optical electronegativity, refractive index, dielectric constant and IR and Raman activities are studied. Our results show that the optical electronegativity of CuSbY2 is higher than that of CuBiY2 whereas the refractive index of CuSbY2 is smaller than that of CuBiY2. The computed harmonic frequencies, and maximum intensities of IR and Raman spectra decline from S to Se to Te for Systems CuSbY2 and CuBiY2. Our computed electrostatic potentials and other electronic properties show that CuBiY2 systems differ substantially from CuSbY2 because of relativistic effects on Bi.

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Section: Computational Detailsmentioning

confidence: 99%

DFT investigation of structural and optoelectronic properties of glassy chalcogenide CuXY₂ (X = Sb, Bi; Y = S, Se, Te) molecules

Ranjan

Balasubramanian

2023

J. Phys. D: Appl. Phys.

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“…DFT is a signi cant technique to study the electronic properties of nano clusters[56][57][58][59][60]. In contemporary years, DFT method is successfully applied to various domains such as materials science, nanoelectronics, chemistry, physics, biology, life sciences, surface sciences and earth sciences[61].Geoemtry optimization of X 3 O 4 clusters are performed with the help of Gaussian 16 [62].…”

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confidence: 99%

Study of oxide-based nano cluster X3O4 (X = Ti, Fe and Zn) for biomedical applications: a CDFT approach

Das,

Ranjan,

Chakraborty

2024

J Math Chem

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In recent years, oxide-based nano clusters have shown some signi cant applications in medical sciences, bio sensing, catalysis, and energy storage. Here we have reported the computational study of oxide-based nano clusters X 3 O 4 (X = Ti, Fe, Zn) by means of Conceptual Density Functional Theory (CDFT) method. Geometry optimization and freqneucy computation of these clusters are carried out using the functional B3LYP / LANL2DZ in the DFT framework. Highest Occupied Molecular Orbital (HOMO) -Lowest Unoccupied Molecular Orbital (LUMO) of the clusters are found between 2.019 eV to 3.570 eV. The global CDFT descriptors viz. hardness, softness, electronegativity, electrophiliicty index and dipole moment are calculated. Result shows that Zn 3 O 4 has the maximum stability whereas Fe 3 O 4 is highly reactive in nature. Electronegatiivty and electrophilicity index of these clusters decrease from Fe 3 O 4 to Zn 3 O 4 to Ti 3 O 4 . Analyses are conducted for the optical characteristics of X 3 O 4 nano clusters, comprising their refractive index, dielectric constant, optical electronegativity and IR activity. Refractive index, dielectric constant and range of harmonic frequency increase from Zn 3 O 4 to Fe 3 O 4 via Ti 3 O 4 . The estimated bond length, HOMO-LUMO energy gap, refractive index and IR activity of the nano clusters are in agreement with the reported experimental and theoretical results. The physico-chemical properties of X 3 O 4 nano clusters indicate their potential applications in biomedical sciences especialy for the treatment of cancer cells.

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Theoretical analysis of AgFen (n = 1–5) clusters: A DFT study

Das

Chakraborty

Ranjan

2022

Materials Today: Proceedings

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Structure and electronic properties of [AunV]λ (n = 1–9; λ = 0, ± 1) nanoalloy clusters within density functional theory framework

Cited by 7 publications

References 60 publications

DFT investigation of structural and optoelectronic properties of glassy chalcogenide CuXY₂ (X = Sb, Bi; Y = S, Se, Te) molecules

DFT investigation of structural and optoelectronic properties of glassy chalcogenide CuXY₂ (X = Sb, Bi; Y = S, Se, Te) molecules

Study of oxide-based nano cluster X3O4 (X = Ti, Fe and Zn) for biomedical applications: a CDFT approach

Theoretical analysis of AgFen (n = 1–5) clusters: A DFT study

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Structure and electronic properties of [AunV]λ (n = 1–9; λ = 0, ± 1) nanoalloy clusters within density functional theory framework

Cited by 7 publications

References 60 publications

DFT investigation of structural and optoelectronic properties of glassy chalcogenide CuXY2 (X = Sb, Bi; Y = S, Se, Te) molecules

DFT investigation of structural and optoelectronic properties of glassy chalcogenide CuXY2 (X = Sb, Bi; Y = S, Se, Te) molecules

Study of oxide-based nano cluster X3O4 (X = Ti, Fe and Zn) for biomedical applications: a CDFT approach

Theoretical analysis of AgFen (n = 1–5) clusters: A DFT study

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Product

Resources

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DFT investigation of structural and optoelectronic properties of glassy chalcogenide CuXY₂ (X = Sb, Bi; Y = S, Se, Te) molecules

DFT investigation of structural and optoelectronic properties of glassy chalcogenide CuXY₂ (X = Sb, Bi; Y = S, Se, Te) molecules