First-principles calculations investigating structural, electronic optical and elastic properties of ABSe3 (A = Rb, Cs) compounds explored for photovoltaic and optoelectronics applications DOI

Ly. Benbahouche,

A. Khelefhoum,

S. Boucetta

et al.

Physica Scripta, Journal Year: 2023, Volume and Issue: 99(1), P. 015911 - 015911

Published: Nov. 23, 2023

Abstract In few recent years, great and significant efforts are devoted from researcher all over the world to pursue revolution of photovoltaic’s materials their uses in various applications. present work, a series ab-initio simulations based on density functional theory DFT plane wave pseudo-potential (PW-PP) method hence performed towards perselenoborate ABSe 3 (A = Rb,Cs) for first time along three main polarizations incident directions [100], [010] [001] with aim exploring structural, electronic, optical elastic properties. The generalized gradient approximation Perdew–Burke–Ernzerhof (GGA-PBE) carried out CASTEP code is used exchange–correlation potential. computed results showed that structural properties investigated compounds very good agreement available experimental data, showing current calculations quite accurate. Moreover, states electronic band structure reveal RbBSe (CsBSe ) exhibit direct gap semiconductor nature 1.66 eV (1,82 eV) respectively within optimal range 1eV–2eV required applications makes them having potential obtain efficient Perovskite solar cell PSC. Additionally, our finding two strong absorption (prominent peaks up 2,4 × 10 5 cm −1 UV range, while real part refractive index was 2.62 (2.60) which might be beneficial photovoltaic application (top cell) Also, high conductivity (∼10 15 sec found observed visible ultraviolet (1.7 30 eV). lower reflectivity seen by R b BSe compared C s larger energy spectrum electromagnetic radiation suggests compound more suitable Further, once constants obtained, calculated mechanical properties, bulk modulus (B), shear (G), ratio B/G, Young’s (E), Poisson’s ( ν ), anisotropy universal U calculated. Our indicate CsBSe less hardness , leads have character ionic ductile than . calculation value θ D predicted appears low closely related many physical such as specific heat melting temperature. Finally, another way investigating stability, where both mechanically stable since constant perfectly satisfied Born stability criteria, flexible brittle. we hope these will helpful designing optoelectronic devices.

Language: Английский

A Review of Bandgap Engineering and Prediction in 2D Material Heterostructures: A DFT Perspective DOI Open Access

Yoonju Oh,

Seunghyun Song, Joonho Bae

et al.

International Journal of Molecular Sciences, Journal Year: 2024, Volume and Issue: 25(23), P. 13104 - 13104

Published: Dec. 6, 2024

The advent of two-dimensional (2D) materials and their capacity to form van der Waals (vdW) heterostructures has revolutionized numerous scientific fields, including electronics, optoelectronics, energy storage. This paper presents a comprehensive investigation bandgap engineering band structure prediction in 2D vdW utilizing density functional theory (DFT). By combining various materials, such as graphene, hexagonal boron nitride (h-BN), transition metal dichalcogenides, blue phosphorus, these exhibit tailored properties that surpass those individual components. Bandgap represents an effective approach addressing the limitations inherent material properties, thereby providing enhanced functionalities for range applications, transistors, photodetectors, solar cells. Furthermore, this study discusses current challenges associated with highlights future prospects aimed at unlocking full potential advanced technological applications.

Language: Английский

Citations

2
A comprehensive study of laser irradiated hydrothermally synthesized 2D layered heterostructure V2O5(1−x)MoS2(x) (X = 1–5%) nanocomposites for photocatalytic application DOI Creative Commons
Muhammad Hasnain Jameel,

Aqeela Yasin,

Samia

et al.

Nanotechnology Reviews, Journal Year: 2024, Volume and Issue: 13(1)

Published: Jan. 1, 2024

Abstract It has been studied that both two-dimensional (2D) MoS 2 and V O 5 , which are classified as transition metal dichalcogenides oxides, good photocatalyst materials. For this purpose, the hydrothermal method was practiced to synthesize 5(1− x ) 2( ( X = 1–5% w/w) nanocomposites with different w/w weight percent of a prominent under laser irradiation for 2, 4, 6, 8, 10 min tune photocatalytic degradation industrial wastage water. The surface 2D molybdenum nanolayered matrix efficaciously decorated nanoparticles. crystal phase layered structures samples were verified by X-ray diffraction scanning electron microscopy, atomic force photoelectron spectroscopy respectively. In range UV visible spectrum, increment in light absorption from 3.6 14.5 Ω −1 cm an increase active 108 169 μ mathvariant="normal">m 2 {{\rm{\mu }}{\rm{m}}}^{2} increased doping percentage. Furthermore, dielectric findings like complex function, tangent loss, electrical conductivity, quality factors, impedance studied. According photoluminescence studies, intensity peaks decreases when time percentages increased. As result, small peak indicates decrement rate electron–hole pair recombination, increases capacity separation. Thermo-gravimetric analysis differential thermal results revealed loss decreased 0.69 0.35 mg stability concentrations. Methylene blue degraded 150 min, proving prepared -doped material stable economically low-cost nanocomposite activity.

Language: Английский

Citations

1
Performance parameters as a function of graphene’s chemical potential for SPR biosensor based on 2D materials DOI
Jefte Ceballos-Zumaya, I.A. Sustaita-Torres, J.S. Pérez-Huerta

et al.

Optik, Journal Year: 2024, Volume and Issue: 314, P. 172013 - 172013

Published: Aug. 30, 2024

Language: Английский

Citations

1
Comprehensive study on the temperature-dependent properties of Co0.5Mg0.5FeCrO4 ferrite nanoparticles: experimental and theoretical analyses DOI
Ali M. Mohammad, Abolfazl Saleh, B. Ahmed

et al.

Journal of Sol-Gel Science and Technology, Journal Year: 2024, Volume and Issue: unknown

Published: Oct. 26, 2024

Language: Английский

Citations

1
Ab-initio transport model to study the thermoelectric performance of MoS2, MoSe2, and WS2 monolayers by using Boltzmann transport equation DOI
Shweta Kumari, Sandeep Kumar, Surender Pratap

et al.

Journal of Physics Condensed Matter, Journal Year: 2024, Volume and Issue: 36(31), P. 315501 - 315501

Published: April 23, 2024

The potential for thermoelectric applications of two-dimensional materials is quite promising. Using

Language: Английский

Citations

0
Structural and Optical Studies on Cr-Doped ZnS Nanoparticles Prepared by Flat Co-precipitation Method DOI

P. ShunmugaSundaram,

Ramasamy Shanmugam, Ayyappan Elangovan

et al.

Brazilian Journal of Physics, Journal Year: 2024, Volume and Issue: 54(4)

Published: May 4, 2024

Language: Английский

Citations

0
A DFT Study the Electronic, Optical and Thermal Properties of XTe (X= Pb, Cd, Nb) for optoelectronic device Applications DOI Creative Commons

Mohammed Zorah

Technium BioChemMed, Journal Year: 2024, Volume and Issue: 9, P. 28 - 40

Published: Aug. 1, 2024

A First-principles based study to investigate the different properties of telluride (Te) materials XTe (X= Pb, Cd, Nb) such as structural, electronic, optical, and thermal properties. The bandgap was originate significantly decrement from 1.50 eV 0.00 eV. Under exploration Nb are appropriate periodic elements for in materials. nature obtaining direct furthermore show that proficient semiconductors. Niobium (Nb) is more advantageous than Pb Cd. By substituting X= at corner sites additional gamma were participated electronic energy band gap (Eg). It also examined optical peaks shifted toward larger due gap. Thermal impact on macroscopic compounds predicted using quasi-harmonic Debye model. variations enthalpy (U-U), entropy (S-S), heat capacity, temperature, free with temperature function obtained successfully. Moreover, small band-gap semiconducting Telluride reveal low conductivities a prominent which curious simple cubic structured These electrical, have made them practical novel optoelectronic device applications.

Language: Английский

Citations

0
Investigating novel Mo2X3S (X = Se, Te) materials: Probing the Influence of Chalcogen Substitution on Electronic, Optical, and Thermoelectric Properties DOI
Abdelhay Salah Mohamed, Banat Gul, Muhammad Salman Khan

et al.

Physica Scripta, Journal Year: 2024, Volume and Issue: 99(10), P. 105949 - 105949

Published: Aug. 27, 2024

Abstract The excellent thermal performance and adjustable optoelectronic characteristics distinguish the ternary semiconductors. Using state-of-the-art density functional theory, optoelectronic, thermoelectric of new Mo 2 X 3 S (X = Se, Te) chalcogenides are studied. predicted band gap values with TB-mBJ for Se Te materials were 1.41 eV 2.10 eV, respectively. For their possible employment in applications, components complex dielectric function vital optical calculated an increase replacement to Te, peaks ε 1 ( ω ) shifted higher energies. both show stronger absorption UV visible ranges. Based on observed reflection spectrum, they may used as ultraviolet-reflecting good efficacy. Both have positive Seebeck coefficient values, exhibit p-type conduction. material displays a maximum at about 500 K compared S, which leads ZT.

Language: Английский

Citations

0
Revealing the structural and optical constant of the UiO-66 coated with MoS2 QDs DOI
Abdelaziz M. Aboraia, Shoroog Alraddadi, Mohamed Saad

et al.

Optical and Quantum Electronics, Journal Year: 2024, Volume and Issue: 56(9)

Published: Sept. 11, 2024

Language: Английский

Citations

0
Electronic, optical, phonon, and thermodynamic properties of bismuth oxyhalides for photocatalysis application using density functional theory DOI Creative Commons
Tadesse Lemma Wakjira, Kumneger Tadele, Abebe Belay

et al.

Discover Materials, Journal Year: 2024, Volume and Issue: 4(1)

Published: Oct. 10, 2024

Bismuth oxyhalide (BiOX) represents a class of layered materials distinguished by unique physicochemical and optical characteristics. This study delivers an extensive investigation into the properties BiOX crystals, employing first-principles calculations to analyze electronic band structure, projected density states (PDOS), Raman infrared (IR) spectra, dielectric functions, alongside phonon thermodynamic properties. The computed gaps BiOI, BiOBr, BiOCl, BiOF crystals were determined be 2.19 eV, 3.05 3.29 3.43 respectively. Furthermore, analysis PDOS for each type indicates that valence maximum (VBM) primarily comprises dominant O 2p halide X np states, while conduction minimum (CBM) predominantly features Bi 6p states. In addition, significant absorption edges oriented along [100] axis, observed at wavelengths 540 nm, 449 367 320 spectral revealed noticeable shift correlating with increasing number halogen atoms, intensity enhancements elevated temperatures. Phonon dispersion studies corroborated geometric stability optimized structures crystals. Thermodynamic evaluations suggested exhibit qualities characteristic hard higher temperatures displaying softer material attributes lower summary, this research substantially enriches current understanding bismuth oxyhalides detailing their structural, electronic, optical, phonon, findings presented in provide foundational basis future advancements photocatalytic applications development.

Language: Английский

Citations

0