Can 2D Carbon Allotropes Be Used as Photovoltaic Absorbers in Solar Harvesting Devices?

ACS Applied Energy Materials, Год журнала: 2024, Номер unknown

Опубликована: Сен. 5, 2024

Язык: Английский

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Automated workflow for analyzing thermodynamic stability in polymorphic perovskite alloys

npj Computational Materials, Год журнала: 2024, Номер 10(1)

Опубликована: Июль 4, 2024

Abstract In this first-principles investigation, we explore the polymorphic features of pseudo-cubic alloys, focusing on impact mixing organic and inorganic cations their structural electronic properties, configurational disorder, thermodynamic stability. Employing an automated cluster expansion within generalized quasichemical approximation (GQCA), our results reveal how effective radius cation ( r MA = 2.15 Å, FA 2.53 Å) its dipole moment μ D, 0.25 D), influences Glazer’s rotations in A 1− x Cs PbI 3 (A MA, FA) sublattice, with MA-based alloy presenting a higher critical temperature (527 K) being stable for > 0.60 above 200 K, while analog has lower (427.7 is < 0.15 100 K. Additionally, motifs magnify relativistic effects, impacting behavior systems. Our methodology leverages SimStack framework, scientific workflow that enables nuanced modeling alloys. This structured approach allows comprehensive calculations phase diagrams, optoelectronic insights, power conversion efficiencies meticulously incorporating crucial effects like spin-orbit coupling (SOC) quasi-particle corrections. findings advocate rational design thermodynamically compositions solar cell applications by calculating using spectroscopic limited maximum efficiency model, from which obtained high about 28% (31–32%) 0.50 1.00 (FA 0.0 0.20) as at room temperature. The workflow’s significance highlighted Colab-based notebook, facilitates analysis raw data output, allowing users to delve into physics these complex work underscores pivotal role composition degrees determining stability properties MHP It demonstrates effectiveness advancing understanding materials.

Язык: Английский

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Photocatalytic water splitting and excitonic effects of novel SiS2/SiSe2 heterojunction

Applied Surface Science, Год журнала: 2025, Номер unknown, С. 162831 - 162831

Опубликована: Март 1, 2025

Язык: Английский

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Solar Harvesting Efficiency of Janus M₂CTT′(M = Y, Sc; T/T′ = Br, Cl, F) MXene Monolayers for Photovoltaic Applications

ACS Applied Energy Materials, Год журнала: 2025, Номер unknown

Опубликована: Май 15, 2025

Язык: Английский

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Physicochemical Characterization of a New Porous 2D Semiconductor Carbon Allotrope, C₁₆: An Investigation via Density Functional Theory and Machine Learning-based Molecular Dynamics

Nanoscale, Год журнала: 2025, Номер unknown

Опубликована: Янв. 1, 2025

This study comprehensively characterizes, with suggested applications, a novel two-dimensional carbon allotrope, C 16 , using density functional theory and machine learning-based molecular dynamics.

Язык: Английский

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Photovoltaic Efficiency of Transition Metal Dichalcogenides Thin Films by Ab Initio Excited-State Methods

ACS Applied Energy Materials, Год журнала: 2024, Номер 7(3), С. 1051 - 1059

Опубликована: Янв. 19, 2024

Transition metal dichalcogenides (TMDCs) have garnered significant interest in optoelectronics, owing to their scalability and thickness-dependent electrical optical properties. In particular, thin films of TMDCs can be used photovoltaic devices. this work, we employ ab initio many-body perturbation theory within the G0W0-BSE approach accurately compute optoelectronic properties 2H-TMDCs composed Mo, W, S, Se. Subsequently, evaluate performance, including exciton recombination effects, show that is a key ingredient. We obtain efficiencies up 29% for 200 nm thick film WSe2, thus providing an upper limit. also include other phenomenological mechanisms could present current samples. This slightly reduces efficiencies, indicating even with synthesis technologies, there still potential further enhancement TMDCs' performance applications.

Язык: Английский

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Abinitio study of alkali-metal-based bismuth selenides ( ABiSe2 ;

Physical Review Materials, Год журнала: 2024, Номер 8(1)

Опубликована: Янв. 29, 2024

The structural, electronic, mechanical, and thermoelectric properties of alkali-metal-based bismuth selenides (${ABiSe}_{2}$; $A$ = Na, K) are investigated using a combination ab initio density functional theory semiclassical Boltzmann transport theory. computed lattice constants in close agreement with experimental results obtained from the Crystallography Open Database. calculation phonon dispersion, elastic tensor, formation energy confirm that both compounds dynamically, mechanically, thermodynamically stable. band gaps $\mathrm{KBi}{\mathrm{Se}}_{2}$ $\mathrm{NaBi}{\mathrm{Se}}_{2}$ indirect, their room-temperature values at HSE06 level including spin-orbit coupling (SOC) 1.20 1.13 eV, respectively. SOC interactions impact these which turn influence optical properties, absorption coefficients figure-of-merit calculations suggest materials as potential candidates for photovoltaic applications.

Язык: Английский

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Stability and Optoelectronic Properties of Two-Dimensional Gallium Phosphide

ACS Omega, Год журнала: 2024, Номер 9(33), С. 35666 - 35675

Опубликована: Авг. 9, 2024

Using first-principles calculations, density functional theory, and the tight-binding method, we investigate optoelectronic properties of two-dimensional gallium phosphide (2D GaP). Our investigation covers electronic properties, such as band structure gap, optical including absorption spectra, refractive index, reflectivity, considering excitonic effects. Additionally, structural aspects stability, elastic Raman infrared spectra are also analyzed. This comprehensive study brings up valuable insights into 2D GaP physics, evincing key features that make it a potential material for applications, photodetectors solar cells.

Язык: Английский

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From Bulk to one-dimensional MoS2 nanochains: Evolution of electronic, mechanical, and optical properties.

Physica Scripta, Год журнала: 2024, Номер 99(6), С. 0659c1 - 0659c1

Опубликована: Май 17, 2024

Abstract We theoretically investigate the stability of a MoS 2 nanochain, reporting its electronic, mechanical, and optical properties. The nanochain presents semiconductor structure with minute band gap 67m eV compared to larger bulk monolayer structures. It is more malleable, enduring maximum compressive (tensile) strain 6% (6.5%). dynamically stable, showing no negative frequencies along Brillouin zone (BZ) path. thermally stable at 300K, making it possible synthesize as freestanding structure. properties bulk, monolayer, 1D materials are evaluated using time-dependent density functional perturbation theory (TDDFPT) those determined via independent particle approximation (IPA). Along nanochain’s periodic x direction, reflectivity retains value ∼68% in infrared (IR) region. Furthermore, conductivity also exhibits peak within IR regime. These two features make such nanochains suitable coating applications involving radiation or can even be exploited conductive substrates near-IR devices.

Язык: Английский

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On the mechanical, thermoelectric, and excitonic properties of Tetragraphene monolayer

Materials Today Communications, Год журнала: 2024, Номер 39, С. 109310 - 109310

Опубликована: Май 22, 2024

Язык: Английский

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