First Principle Simulation Mechanical Properties of PbS, PbSe, CdTe and PbTe by Molecular Dynamics

Seetawan, Tosawat; Wattanasarn, Hassakorn

doi:10.1016/j.proeng.2012.01.1316

Cited by 12 publications

(5 citation statements)

References 8 publications

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“…The PbSe/PbS core/shell CQDs possess rock-salt crystallographic structure with an inversion of symmetry, therefore they show shape uniformity way beyond that of the corresponding cores, , and the exterior surface polarization is further away from the core constituent; thus, the contribution of an external piezoelectric effect can be neglected. The material parameters , used in the simulation for PbSe and PbSthe lattice constant, Young’s modulus, and Poisson’s Ratio (the ratio of transverse to axial strain)are presented in Table .…”

Section: Resultsmentioning

confidence: 99%

Influence of Interfacial Strain on Optical Properties of PbSe/PbS Colloidal Quantum Dots

et al. 2016

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The interface in PbSe/PbS core/shell colloidal quantum dots (CQDs) is subject to strain forces due to a 3% crystallographic mismatch between the constituents. The strain profile in PbSe/PbS CQDs was simulated using the classical linear elasticity model, under the assumption of spherical-symmetric dot and isotropic materials. The derived strain profile was incorporated into a band structure calculation to evaluate the influence on the electronic band-edges of the core/shell CQDs. The electronic energy states evaluated were in close agreement with the absorption edges of various core/shell CQDs with different core diameters and shell thicknesses. Furthermore, the synthesized CQDs underwent thermal annealing at various temperatures, thereby creating the alloying interface; consequently, their absorption and photoluminescence spectra exhibited spectral red-shift compared with the untreated samples. The band gap energy red-shift was simulated by the theoretical model, including smoothing potential at the interface. Measurements of the photoluminescence decays indicated an extension of the radiative lifetime after a controlled annealing process, denoting removal of defect quenchers around the core–shell interface. Thus, the study suggests practical means for mitigating interface strain to leverage the quality of core/shell structures.

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Section: Resultsmentioning

confidence: 99%

Influence of Interfacial Strain on Optical Properties of PbSe/PbS Colloidal Quantum Dots

et al. 2016

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“…For the platinum cubic cores, gold nanocrystals in BNSLs and nanorods, and the silver, palladium, and iron oxide nanocrystals in BNSLs, we used bulk properties, that is, 168 GPa, 0.38, and 21450 kg/m 3 for Pt, 79 GPa, 0.44, and 19300 kg/m 3 for Au, 83 GPa, 0.37, and 10490 kg/m 3 for Ag, and 121 GPa, 0.39, and 12023 kg/m 3 for Pd. For PbSe nanocrystals in BNSLs we used bulk properties of 65 GPa, 0.24, and 8100 kg/m 3 , and for PbS nanocrystals in AlB 2 BNSLs we used the values 75 GPa, 0.3, and 7600 kg/m 3 . The approximate acoustic impedance based on the density and speed of sound, z = ρ c = ρ( E /ρ) 1/2 = (ρ E ) 1/2 , will be around 2.3 × 10 7 , 3.0 × 10 7 , 3.9 × 10 7 , and 3.8 × 10 7 kg m –2 s –1 for PbSe, Ag, Au, and Pd, respectively.…”

Section: Methodsmentioning

confidence: 99%

Shape- and Structure-Based Phonon Bandgap Tuning with Nanocrystal Superlattices

Zanjani

Lukes

2015

J. Phys. Chem. C

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In this paper we report, for the first time, the phononic band structure of nanocrystal superlattices with different shapes, sizes, compositions and structures. For superlattices composed on a single type of nanocrystal core, we show that by merely changing the nanocrystal shape the bandgap width is affected significantly: nanocrystal shapes with higher surface to volume ratio result in larger phononic bandgaps. Furthermore, structural changes are shown to be important as face-centered cubic and body-centered cubic structures with the same nanocrystal core size present 28% and 76% smaller bandgaps compared to the simple cubic structure. For binary nanocrystal superlattices, we show that different structures can lead to a wide range of phononic bandgaps and that structures with larger combined nanoparticle core volume fractions introduce larger phononic bandgaps. Changing the composition of the binary systems while keeping the same structure is found to provide an effective means of tuning the phononic bandgaps. Based on their tunable bandgap widths and frequencies, nanocrystal superlattices provide promising materials for sound or heat manipulation purposes.Phonon engineering, which involves controlling phonon transport via tuning a material's phonon dispersion relation, is increasingly important for basic science and also for many applications that require manipulation of the flow of vibrational energy, i.e. sound and heat. 1-13 As a primary example, periodic composite materials, also known as phononic crystals, have been shown to exhibit a strong modification of the phononic band structure and introduce complete bandgaps due to the scattering of mechanical waves at the interface between materials with different mechanical properties. 14-17 Such composite materials have important applications in acoustic filtering, 18 waveguiding, 19-21 focusing, 22 noise control, 23 and vibrational control for mechanical systems. 24Recent advances in material processing techniques at the micro-and nanoscale have created enormous opportunities for phononics in areas such as RF communication technologies and optomechanics. 25,26 Nanocrystal superlattices (NCSLs), 27-30 which are periodically ordered nanoscale materials made by self-assembly of nanoscale building blocks, possess many 2 interesting and unusual properties such as photonic bandgaps. 31-34 It has been shown that building block shape and structure play an important role in tuning the photonic bandgaps in the context of photonic crystals. 35-37 Similar phononic effects are also expected in NCSLs.The vibrational dissimilarities of the inorganic core atoms and their capping hydrocarbon ligands introduces the phononic mismatch required to create phononic bandgaps. The ability to vary core size, shape, and composition provides additional possibilities for tuning the phononic band structures. Prior to this work, phonon dispersion studies have been limited to spherical nanocrystals 38 and arrays of embedded orthorhombic quantum dots. 39,40 However, the effect of nanocrystal s...

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“…In terms of mechanical properties, PBS excels with its impressive strength, stiffness, and toughness. Its high modulus of elasticity allows it to retain its shape and structural integrity under substantial mechanical stress [5]. As a result, PBS proves to be an ideal material for applications necessitating durability and robustness.…”

Section: Propertiesmentioning

confidence: 99%

Synthesis, Properties and Applications of Poly (Butylene Succinate)

Shen

2023

MATEC Web Conf.

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Polybutylene succinate (PBS) has garnered significant attention as an environmentally friendly and biodegradable substitute for conventional plastics. This paper presents a comprehensive survey of PBS, encompassing its various applications, properties, significance, and recent advancements in research. The paper commences by addressing the pressing issue of plastic pollution and the urgent need for sustainable materials. It proceeds to delve into the origins and synthesis of PBS, accentuating its distinctive composition comprising succinic acid and 1,4-butanediol. The diverse properties of PBS, such as its biodegradability, mechanical strength, flexibility, heat resistance, and chemical compatibility, are meticulously examined and elucidated. The fundamental importance of this review lies in illuminating PBS as a potential remedy for plastic pollution. By showcasing its applicability in industries spanning packaging, agriculture, textiles, automotive, and medicine, the paper effectively underscores the versatility of PBS. Furthermore, the paper explores recent research advancements in the realm of PBS, focusing on modifications and refinements designed to address its limitations. Strategies such as copolymerization, additive integration, chemical modification, blending with other polymers, and the creation of nanocomposites are investigated as means to enhance PBS properties and broaden its range of applications. In conclusion, this paper furnishes a comprehensive overview of PBS, accentuating its capacity to serve as an eco-friendly substitute for traditional plastics. By comprehending the applications, properties, significance, and recent research progress of PBS, readers gain insights into its role in combatting plastic pollution and fostering a more sustainable future.

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First Principle Simulation Mechanical Properties of PbS, PbSe, CdTe and PbTe by Molecular Dynamics

Cited by 12 publications

References 8 publications

Influence of Interfacial Strain on Optical Properties of PbSe/PbS Colloidal Quantum Dots

Influence of Interfacial Strain on Optical Properties of PbSe/PbS Colloidal Quantum Dots

Shape- and Structure-Based Phonon Bandgap Tuning with Nanocrystal Superlattices

Synthesis, Properties and Applications of Poly (Butylene Succinate)

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