A comparative study of structure, stabilities and electronic properties of neutral and cationic [AuSin]λ and [Sin+1]λ (λ = 0, +1; n = 1–12) nanoalloy clusters

Ranjan, Prabhat; Chakraborty, Tanmoy

doi:10.1016/j.mtcomm.2019.100832

Cited by 13 publications

(3 citation statements)

References 66 publications

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“…Recently, a new approach is emerging in the field with the development of computer resources and specialized computational techniques. In this context, quantum postulates have begun to be implemented to understand many physical phenomena [76,77] . For instance, Ahmoum et.…”

Section: Resultsmentioning

confidence: 99%

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Fabrication of CZTS Films through a Combined Electrodeposition and Solution Process: An Experimental and First‐Principles Study

Katirci,

Onel,

Danaci

et al. 2023

ChemElectroChem

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Sulfurization has a critical role in preparation of CZTS films since the main drawback of CZTS is due to the presence of S‐based impurities. In general, sulfurization could be performed during or following annealing, or the entire CZTS structure could be prepared through sol‐gel. However, toxic gases are used for the former, and the latter takes prolonged times. Alternatively, a combined electrodeposition and solution process was proposed in the present work to prepare CZTS. Briefly, we electrodeposited CZT layers on a metal substrate, and then immersed the as‐prepared coating in a S containing solution for the sulfurization. The effects of electrodeposition time, electrodeposition order, current density, electrolyte compositions, sulfurization time, and annealing pressure were studied. Overall, the results show that S content of the films varied between 27 and 52 % depending on process parameters, thus, suggesting the effectiveness of the proposed approach regarding sulfurization. However, various secondary phases were also detected as well as considerable amount of oxygen impurity. Accordingly, we opted for a computational approach to elucidate the effect of oxygen impurities, and report that the band gap of the films varied between 0.59 and 0.05 eV depending on the presence and which sites oxygen atoms occupy.

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Section: Resultsmentioning

confidence: 99%

“…In this context, quantum postulates have begun to be implemented to understand many physical phenomena. [76,77] For instance, Ahmoum et. al investigated the effect of C in the CZTS structure to understand the electronic and optical properties by using theoretical approaches.…”

Section: Chemelectrochemmentioning

confidence: 99%

Fabrication of CZTS Films through a Combined Electrodeposition and Solution Process: An Experimental and First‐Principles Study

Katirci,

Onel,

Danaci

et al. 2023

ChemElectroChem

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show abstract

“…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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Probing the effects of gold doping on structural, electronic and nonlinear optical properties of caged X₂₀H₂₀ (X=Si, Ge, Sn, Pb) clusters

Zhang,

Li,

2024

Eur J Inorg Chem

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Carbon family elements (Si, Ge, Sn, Pb) have attracted a lot of attention because of their unique structural features and potential applications in microelectronics industry. Here, the structure, chemical stability, electronic properties, and nonlinear optical properties of neutral and charged Au@X20H20 (X = Si, Ge, Sn, Pb) clusters have been systematically studied using density‐functional theory calculations. Structurally, the neutral/anionic Au@X20H20 (X = Si, Ge, Sn) as well as cationic Au@Pb20H20 possess Au‐endohedral (XH)20 unit, forming fullerene‐like framework, whereas other species are Au‐doped structures with hydrogen‐bridged bond. Analysis of binding energy and HOMO‐LUMO energy gaps reveals that the charged clusters possess high chemical stabilities due to closed‐shell structures. The charge transfers from X20 cage to Au atom, and the Au atom acts as electron acceptor. The Au atom and charged states play an important role in the structural stability, and can effectively modulate the electronic properties of clusters. Interestingly, the neutral Au@X20H20 (X = Si, Sn) clusters possess large first hyperpolarizabilities, especially for Au@Sn20H20, which has remarkably giant value (~5.65 × 10^8 a.u.), and the enhanced NLO behaviors can be further explained by the TDDFT calculation. The work may provide a theoretical reference for further applications considered as novel cluster‐assembled nanomaterials.

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A comparative study of structure, stabilities and electronic properties of neutral and cationic [AuSin]λ and [Sin+1]λ (λ = 0, +1; n = 1–12) nanoalloy clusters

Cited by 13 publications

References 66 publications

Fabrication of CZTS Films through a Combined Electrodeposition and Solution Process: An Experimental and First‐Principles Study

Fabrication of CZTS Films through a Combined Electrodeposition and Solution Process: An Experimental and First‐Principles Study

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

Probing the effects of gold doping on structural, electronic and nonlinear optical properties of caged X₂₀H₂₀ (X=Si, Ge, Sn, Pb) clusters

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A comparative study of structure, stabilities and electronic properties of neutral and cationic [AuSin]λ and [Sin+1]λ (λ = 0, +1; n = 1–12) nanoalloy clusters

Cited by 13 publications

References 66 publications

Fabrication of CZTS Films through a Combined Electrodeposition and Solution Process: An Experimental and First‐Principles Study

Fabrication of CZTS Films through a Combined Electrodeposition and Solution Process: An Experimental and First‐Principles Study

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

Probing the effects of gold doping on structural, electronic and nonlinear optical properties of caged X20H20 (X=Si, Ge, Sn, Pb) clusters

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Product

Resources

About

A comparative study of structure, stabilities and electronic properties of neutral and cationic [AuSin]λ and [Sin+1]λ (λ = 0, +1; n = 1–12) nanoalloy clusters

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

Probing the effects of gold doping on structural, electronic and nonlinear optical properties of caged X₂₀H₂₀ (X=Si, Ge, Sn, Pb) clusters