Optical response, lithiation and charge transfer in Sn-based 211 MAX phases with electron localization function

Hadi, M. A.; Kelaidis, Nikolaos; Filippatos, Petros-Panagis; Christopoulos, Stavros-Richard G.; Chroneos, Alexander; Naqib, S. H.; Islam, A. K. M. A.

doi:10.1016/j.jmrt.2022.03.083

Cited by 19 publications

(16 citation statements)

References 43 publications

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“…Among the two parts, the imaginary part, ε 2 (ω), leads to the calculation of the other optical parameters and can be expressed as ε 2 ( ω ) = 2 e 2 π Ω ε 0 ∑ k , v , c false| ⟨ ψ k c false| boldu · boldr false| ψ k v ⟩ false| 2 δ ( E k c − E k v − E ) where ω refers to the photon frequency, e denotes the electronic charge, Ω defines the unit cell volume, u is the unit vector parallel to the polarization direction of the incident electric field, and ψ k c and ψ k v stand for the wave functions linked to the conduction and valence band electrons at a specific k , respectively. The expressions for other optical functions such as reflectivity, refractive index, optical conductivity, absorption coefficient, and energy loss function can be derived from ε 2 (ω) and these expressions are available in the literature. , All optical parameters of Sn-based 312 MAX phases are calculated using conventional unit cells for photon energies up to 20 eV.…”

Section: Resultsmentioning

confidence: 99%

“…Zhao et al determined the interesting electrochemical performance of Nb 2 SnC in Li-ion electrolytes, which has sparked great interest in the scientific community for Sn-containing MAX phases. Following this report, two Sn-based MAX phases were synthesized, and lithiation in the Sn-based 211 MAX phases was performed theoretically. − Moreover, a set of theoretical studies have reported different physical properties of Sn-based MAX phases. The structural, electronic, mechanical and lattice dynamical properties of Sc 2 SnC, including defect processes, in comparison to those of existing M 2 SnC MAX phases are reported in a recent study .…”

Section: Introductionmentioning

confidence: 99%

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Optical Response, Lithium Doping, and Charge Transfer in Sn-Based 312 MAX Phases

et al. 2023

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The optical response, lithium doping, and charge transfer in three Sn-based existing M 3 SnC 2 MAX phases with electron localization function (ELF) were investigated using density functional theory (DFT). Optical calculations show a slight optical anisotropy in the spectra of different optical parameters in some energy ranges of the incident photons. The peak height is mostly slightly higher for the polarization ⟨001⟩. The highest peak shifts toward higher energy when the M-element Ti is replaced by Zr and then by Hf. Optical conductivity, refractive index, extinction coefficient, and dielectric functions reveal the metallic nature of Ti 3 SnC 2 , Zr 3 SnC 2 , and Hf 3 SnC 2 . The plasma frequencies of these materials are very similar for two different polarizations and are 12.97, 13.56, and 14.46 eV, respectively. The formation energies of Li-doped Zr 3 SnC 2 and Hf 3 SnC 2 are considerably lower than those of their Li-doped 211 MAX phase counterparts Zr 2 SnC and Hf 2 SnC. Consistently, the formation energy of Li-doped Ti 3 SnC 2 is lower than that of the corresponding 2D MXene Ti 3 C 2 , which is a promising photothermal material. The Bader charge is higher in magnitude than the Mulliken and Hirschfeld charges. The highest charge transfer occurs in Zr 3 SnC 2 and the lowest charge transfer occurs in Ti 3 SnC 2 . ELF reveals that the bonds between carbon and metal ions are strongly localized, whereas in the case of Sn and metal ions, there is less localization which is interpreted as a weak bond.

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Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Optical Response, Lithium Doping, and Charge Transfer in Sn-Based 312 MAX Phases

et al. 2023

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“…3,29 As MAX phases are partially metallic compounds, a semiempirical Drude term 30 in terms of 0.05 eV, plasma frequency ω P of 3 eV, and a Gaussian smearing of 0.5 eV are included to ensure the intraband contribution sufficiently and accurately. 3,31 ■ RESULTS AND DISCUSSION Structural Properties. Like conventional MAX phases, the chalcogenide new three MAX phase borides crystallize in the hexagonal space group P6 3 /mmc (194).…”

Section: ■ Computational Methodsmentioning

confidence: 99%

“…The expressions for these functions are available in the literature. 3,29 As MAX phases are partially metallic compounds, a semiempirical Drude term 30 in terms of 0.05 eV, plasma frequency ω P of 3 eV, and a Gaussian smearing of 0.5 eV are included to ensure the intraband contribution sufficiently and accurately. 3,31 ■ RESULTS AND DISCUSSION Structural Properties.…”

Section: ■ Computational Methodsmentioning

confidence: 99%

“…Then the imaginary part of the dielectric function is used to calculate many optical parameters such as the imaginary part of the dielectric function, refractive index, absorption coefficient, energy loss function, reflectivity, and optical conductivity. The expressions for these functions are available in the literature. , As MAX phases are partially metallic compounds, a semiempirical Drude term in terms of 0.05 eV, plasma frequency ω P of 3 eV, and a Gaussian smearing of 0.5 eV are included to ensure the intraband contribution sufficiently and accurately. , …”

Section: Computational Methodsmentioning

confidence: 99%

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Role of Chalcogen Atoms as an A-Site Element on the Physical Properties of 211 MAX Phases in the Hf–A–B System

Hadi

2023

J. Phys. Chem. C

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The dual character of MAX phases with ceramic and metallic properties and their numerous technological applications continue to increase the attention of materials scientists towards them. The recent synthesis of boride MAX phases with chalcogen atoms at the A-site is an important addition to the MAX phase family and has further expanded the diversity of the physical properties of this family. Here, density functional theory calculations were employed to understand the role of chalcogen atoms at the A-site on the structural, mechanical, lattice dynamic, thermal, electronic, and optical properties of Hf 2 SB, Hf 2 SeB, and Hf 2 TeB. In the Hf−A−B system of the 211 MAX family, most of the physical properties decrease as the chalcogen atom A moves from S to Te via Se, while the lattice parameters show a gradual increase. All compounds under study are brittle in nature. Their elastic, electronic, and optical properties exhibit an anisotropic nature. They have the potential to be etched into two-dimensional MXenes and become thermal barrier coating materials. Also, they will reduce solar heating when used as a coating material.

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A Computational Investigation of Lithium‐Based Metal Hydrides for Advanced Solid‐State Hydrogen Storage

Ali,

Bibi,

Mubashir

et al. 2024

ChemistrySelect

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Hydrogen storage is a crucial step in commercializing hydrogen‐based energy production. Solid‐state hydrogen storage has gained much attention from researchers and needs extensive research. In the present study, we investigate the structural, mechanical, and optoelectronic properties of lithium‐based LiAH3 (A=Mn, Fe, Co) metal hydrides to elucidate their potential for solid‐state hydrogen storage. First, we evaluate the structure stability of LiAH3 hydrides using formation enthalpies calculations. Then, the mechanical stability is determined by elastic stiffness constants, which reveal that LiAH3 hydrides are stable mechanically as they meet the Born stability requirements. Electronic band structure calculations manifest that all LiAH3 hydrides possess a metallic character. Several optical properties have been discussed in detail. The gravimetric hydrogen storage capacities of LiMnH3, LiFeH3 and LiCoH3 hydrides are 4.65, 4.60 and 4.39 wt%, respectively, achieving the target of US‐DOE for rechargeable equipment. Additionally, we have determined the volumetric hydrogen storage capacities (Cv) for all LiAH3 hydrides. It is worth mentioning that the highest Cv values have been obtained to be 180.80, 188.18 and 177.25gH2l−1 for LiMnH3, LiFeH3 and LiCoH3 hydrides, respectively, which have achieved the US‐DOE target set for 2025. Our investigation predicts the applicability of lithium‐based hydrides as promising solid‐state hydrogen storage materials.

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Optical response, lithiation and charge transfer in Sn-based 211 MAX phases with electron localization function

Cited by 19 publications

References 43 publications

Optical Response, Lithium Doping, and Charge Transfer in Sn-Based 312 MAX Phases

Optical Response, Lithium Doping, and Charge Transfer in Sn-Based 312 MAX Phases

Role of Chalcogen Atoms as an A-Site Element on the Physical Properties of 211 MAX Phases in the Hf–A–B System

A Computational Investigation of Lithium‐Based Metal Hydrides for Advanced Solid‐State Hydrogen Storage

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