First-Principles Calculations to Investigate Effect of X+ Cations Variation on Structural, Mechanical, Electronic and Optical Properties of the XCdCl3 Chloroperovskites

Hossain, Kamal; Rabu, Rabeya Akter; Khanom, Mst. Shamima; Hossain, Md. Kamal; Ahmed, Farid

doi:10.1016/j.mseb.2022.116228

Cited by 12 publications

(5 citation statements)

References 98 publications

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“…It was noted the incorporation of Cr, Fe, and Co in Bi 2 O 3 causes a shift in the extinction coefficient curve towards the visible light region, which indicates that incident electromagnetic waves experience attenuation in the ultraviolet to visible wavelength range. [57] However, the opposite direction towards UV light region occurred in the BiVO 4 case. In addition, the energy loss function calculated using equation ( 9) was studied to explain the process of interaction between electrons in motion within a solid material.…”

Section: Optical Propertiesmentioning

confidence: 95%

“…To gain deep insight into the interaction between electromagnetic radiation and a medium as it propagates, the refractive index was investigated which was obtained from the dielectric function using equation (7) [54,57]. Refractive index N(ω) comprises a real component n(ω) and an imaginary component k(ω), represented as N(ω) = n(ω) + ik(ω).…”

Section: Optical Propertiesmentioning

confidence: 99%

“…The real part, n(ω), describes the propagation and surface dispersion of incident light, serving as the refractive index. On the other hand, the imaginary part, or extinction coefficient k(ω), signifies the attenuation of incident radiation [57]. Figure 6(a) illustrates the static refractive index, denoted as n(0), which represents the refractive index at zero frequency.…”

Section: Optical Propertiesmentioning

confidence: 99%

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Systematic investigation on the rational design and optimization of bi-based metal oxide semiconductors in photocatalytic applications

Song,

Xia,

Zhang

et al. 2024

Nanotechnology

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To address the global energy shortage and mitigate greenhouse gas emissions on a massive scale, it is critical to explore novel and efficient photocatalysts for the utilization of renewable resources. Bi-based metal oxide (BixMOy) semiconductors composed of bismuth, transition metal, and oxygen atoms have demonstrated improved photocatalytic activity and product selectivity. The vast number of element combinations available for BixMOy materials provides a huge compositional space for the rational design and isolation of promising photocatalysts for specific applications. In this study, we have systematically investigated the electronic and optical properties over Bi2O3 and a series of selected BixMOy group materials (BiVO4, BiFeO3, BiCoO3, and BiCrO3) by calculating band structure, basic optical property features, mobility and separation of charge carriers. It is clearly noted that band gap and band edge position of the BixMOy group materials can be tuned in a wide range in comparison to Bi2O3. Similarly, the light response of BixMOy also can be broadened from the ultraviolet to the visible light region by adjusting selection of transition metals. Additionally, the analysis of effective mass of charge carriers of these materials further confirms their possibility in photocatalytic reaction applications because of appropriate separation efficiency and mobility of carriers.

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Section: Optical Propertiesmentioning

confidence: 95%

Section: Optical Propertiesmentioning

confidence: 99%

Section: Optical Propertiesmentioning

confidence: 99%

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Systematic investigation on the rational design and optimization of bi-based metal oxide semiconductors in photocatalytic applications

Song,

Xia,

Zhang

et al. 2024

Nanotechnology

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“…[4] Five atoms (1Rb, 3F, 1Ge) make up the RbGeF 3 cubic unit cell. The atoms Ge are located in a body-centered position in a unit cell with 1b Wyckoff position with fractional coordinates (0.5, 0.5, 0.5), the atoms Rb are located in the corner of the cell at 1a Wyckoff site with fractional coordinates (0, 0, 0), [17,27,28] and the atoms F are located on six faces of a unit cell with 3c Wyckoff position and the atomic fractional positions (0, 0.5, 0.5). [16,17,23,29] The computed circumambient pressure findings accord well with both theoretical and experimental data.…”

Section: Structural Propertiementioning

confidence: 99%

Responses Toward Structural, Electrical, Optical, and Mechanical Properties of RbGeF₃ Under Pressure: DFT Insights

Chowdhury,

Chakraborty

2024

Advanced Physics Research

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Density functional theory is used in the current study to thoroughly examine the physical properties of perovskites made of halide RbGeF3 under a variety of hydrostatic pressure ranges between 0 and 50 GPa. This research seeks to reduce the electronic bandgap of RbGeF3 under pressure to enhance the optical properties and evaluate the compounds' decency for usage in optoelectronic and electrical uses. The precision of the structural characteristics is relatively high, and they fit well with published earlier research. A higher interaction between atoms is also a result of the large drop in lattice characteristics and link length. Pressurization reveals the ionic and covalent characteristics of the bonds between Rb‐F and Ge‐F, respectively. Both the conductivity and the optical absorbance vary noticeably when hydrostatic pressure is applied. A zero bandgap finally arises via pressure‐induced bandgap shrinkage, improving conductivity and electromagnetic absorption. Based on their optical properties, the materials being studied could be used in a variety of visible and ultraviolet optoelectronic devices. External pressure increases the anisotropy and ductility of the aforementioned perovskites, hence influencing their mechanical behavior. This study describes the changes in physical characteristics brought on by applied stress and offers a thorough examination of those changes.

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“…The non-centrosymmetric chloroperovskite structures featuring group IA or IIA elements as the base, such as ABCl 3 (where A = Rb and B = Be, Mg), exhibit intriguing physical properties that warrant thorough investigation both theoretically and experimentally [7]. Non-centrosymmetric chloroperovskite structures have garnered significant attention due to their remarkable properties, which encompass colossal magneto-resistance (CMR), thermoelectric effects, spin-dependent transport, and the intricate interplay of structural, optical, magnetic, electronic, and mechanical characteristics [8][9][10][11][12]. The chloroperovskites compounds with cubic symmetry are the most prevalent structure in solid-state physics and recently appeared to be the subject of a great deal of research having multiple functions as semiconductors [13,14], insulators [15][16][17], superconductivity [18,19], solar cells [20], and ferroelectricity [21,22].…”

Section: Introductionmentioning

confidence: 99%

Computational insight into the fundamental physical properties of ternary ABCl₃ chloroperovskites compounds using the DFT approach

Husain,

Albalawi,

Huwayz

et al. 2023

Phys. Scr.

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In this research, the ternary non-centrosymmetric chloroperovskites compounds of the form ABCl3 (A = Rb and B = Be, Mg) are investigated extensively to predict the structural, mechanical, and optoelectronic properties with DFT incorporated in WIEN2K code. The crystalline structure of interested chloroperovskites is identified to be cubic, non-centrosymmetric, and stable. The elastic constants Cij, bulk modulus, criteria of Pugh ratio, and the Born criteria confirm the ductility and mechanical stability of ternary RbBeCl3 and RbMgCl3 materials. Electronic properties such as the band structures and density of states are examined with the most widely recognized TB-mBJ potential approximation. RbBeCl3 shows semiconducting behaviour with an indirect wide band gap energy of 3.74 eV from R-Γ symmetries points, while RbMgCl3 is assumed to be an insulator that possesses indirect wide band gap energy of 6.28 eV from R-Γ. It is identified that the ABCl3 (A = Rb and B = Be, Mg) non-centrosymmetric compounds change the behavior from wide band gap semiconductors to perfect insulators when the ‘B’ site in ABCl3 varies from ‘Be’ to ‘Mg’ element. In the electromagnetic range from 0 eV to 40 eV of incident photons energy, several parameters in optical properties that includes the dielectric function, refractive index, absorption coefficient, optical conductivity, extinction coefficient, and energy loss function are investigated for the quest of potential applications of interested non-centrosymmetric cubic systems in modern photovoltaic technologies. These outcomes may add inclusive understanding within ultraviolet ranges for photovoltaic applications.

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First-Principles Calculations to Investigate Effect of X+ Cations Variation on Structural, Mechanical, Electronic and Optical Properties of the XCdCl3 Chloroperovskites

Cited by 12 publications

References 98 publications

Systematic investigation on the rational design and optimization of bi-based metal oxide semiconductors in photocatalytic applications

Systematic investigation on the rational design and optimization of bi-based metal oxide semiconductors in photocatalytic applications

Responses Toward Structural, Electrical, Optical, and Mechanical Properties of RbGeF₃ Under Pressure: DFT Insights

Computational insight into the fundamental physical properties of ternary ABCl₃ chloroperovskites compounds using the DFT approach

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First-Principles Calculations to Investigate Effect of X+ Cations Variation on Structural, Mechanical, Electronic and Optical Properties of the XCdCl3 Chloroperovskites

Cited by 12 publications

References 98 publications

Systematic investigation on the rational design and optimization of bi-based metal oxide semiconductors in photocatalytic applications

Systematic investigation on the rational design and optimization of bi-based metal oxide semiconductors in photocatalytic applications

Responses Toward Structural, Electrical, Optical, and Mechanical Properties of RbGeF3 Under Pressure: DFT Insights

Computational insight into the fundamental physical properties of ternary ABCl3 chloroperovskites compounds using the DFT approach

Contact Info

Product

Resources

About

Responses Toward Structural, Electrical, Optical, and Mechanical Properties of RbGeF₃ Under Pressure: DFT Insights

Computational insight into the fundamental physical properties of ternary ABCl₃ chloroperovskites compounds using the DFT approach