Aimed to optimize the ratio accuracy/computational cost, in this work we study the performance of three different theoretical methodologies in the calculation of the optical bandgap for a test set made of a number of poly(aryl-ethynylene)s related polymers. Infinite, ideal polymer chains were first optimized by means of periodic calculations. Different length oligomers were afterward generated by direct replication of the corresponding periodic structure and their optical bandgaps were calculated by means of different time dependent-density functional theory (TD-DFT) methodologies. These results were fitted to an exponential function for each oligomer family in order to get a theoretical estimation of the optical bandgap for each polymer to be compared to the experimental reported values. The best result was obtained for TD-M06-2X yielding an average deviation of 3.4% with respect to the experimental values.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1063/1.4862802 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Observation of momentum-gap topology of light at temporal interfaces in a time-synthetic lattice.
Nat Commun
January 2025
State Key Laboratory of Extreme Photonics and Instrumentation, ZJU-Hangzhou Global Scientific and Technological Innovation Center, Zhejiang University, Hangzhou, China.
Topological phases have prevailed across diverse disciplines, spanning electronics, photonics, and acoustics. Hitherto, the understanding of these phases has centred on energy (frequency) bandstructures, showcasing topological boundary states at spatial interfaces. Recent strides have uncovered a unique category of bandstructures characterised by gaps in momentum, referred to as momentum bandgaps or k gaps, notably driven by breakthroughs in photonic time crystals.
View Article and Find Full Text PDFStrong Enhancement of Light Emission in Core-Shell InGaN/GaN Multi-Quantum-Well Nanowire Light-Emitting Diodes by Incorporating Graphene Quantum Dots.
ACS Appl Mater Interfaces
January 2025
Department of Applied Physics and Integrated Education Institute for Frontier Science and Technology (BK21 Four), Kyung Hee University, Yongin 17104, Korea.
One-dimensional (1D) vertical nitrides are highly attractive for light-emitting diode (LED) applications because they are useful for overcoming the drawbacks of conventional GaN planar structures. However, the internal quantum efficiency (IQE) of GaN multi-quantum-well (MQW) nanowire (NW) LEDs, typical 1D GaN structures, is still too low to replace standard planar LEDs. Here, we report a phenomenon of light amplification from core-shell InGaN/GaN NW LEDs by incorporating graphene quantum dots (GQDs).
View Article and Find Full Text PDFUnprecedented Ultraviolet Circularly Polarized Light-Dependent Anomalous Photovoltaics in Chiral Hybrid Perovskites.
Adv Sci (Weinh)
January 2025
State Key Laboratory of Structure Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou, Fujian, 350002, P. R. China.
Circularly Polarized Light (CPL)-dependent anomalous photovoltaic effect (APVE), characterized by light helicity-manipulated steady photocurrent and above-bandgap photovoltage, has demonstrated significant potential in the fields of photoelectronic and photovoltaics. However, exploiting CPL-dependent APVE in chiral hybrid perovskites, a promising family with intrinsic chiroptical activity and non-centrosymmetric structure, remains challenging. Here, leveraging the flexible structural design of chiral alternating cations intercalation-type perovskites, CPL-dependent APV, for the first time, is achieved in chiral perovskites.
View Article and Find Full Text PDFAll-Optical Generation and Detection of Coherent Acoustic Vibrations in Single Gallium Phosphide Nanoantennas Probed near the Anapole Excitation.
Nano Lett
January 2025
Facultad de Ciencias Exactas y Naturales, Departamento de Física, Universidad de Buenos Aires, 1428 Buenos Aires, Argentina.
Nanostructured high-index dielectrics have shown great promise as low-loss photonic platforms for wavefront control and enhancing optical nonlinearities. However, their potential as optomechanical resonators has remained unexplored. In this work, we investigate the generation and detection of coherent acoustic phonons in individual crystalline gallium phosphide nanodisks on silica in a pump-probe configuration.
View Article and Find Full Text PDFFrom synthesis to application: a review of BaZrS chalcogenide perovskites.
Nanoscale
January 2025
Davidson School of Chemical Engineering, Purdue University, West Lafayette, IN 47907, USA.
Chalcogenide perovskites are gaining prominence as earth-abundant and non-toxic solar absorber materials, crystallizing in a distorted perovskite structure. Among these, BaZrS has attracted the most attention due to its optimal bandgap and its ability to be synthesized at relatively low temperatures. BaZrS exhibits a high light absorption coefficient, excellent stability under exposure to air, moisture, and heat, and is composed of earth-abundant elements.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!