Article
Chemistry, Multidisciplinary
Maximilian Dietz, Merle Arrowsmith, Konstantin Drepper, Annalena Gaertner, Ivo Krummenacher, Ruediger Bertermann, Maik Finze, Holger Braunschweig
Summary: This study investigates the influence of acene elongation, boron atom position, and acene substitution pattern on the structure and electronics of cyclic alkyl(amino)carbene (CAAC)-stabilized diboraacenes. It also presents the first syntheses of neutral diboranaphthalene (DBN) and diborapentacene (DBP). The results show interesting trends dependent on the position of the boron atoms within the acene framework as well as on the relative orientation of the CAAC ligands, enabling fine-tuning of the electronic and structural features. Overall, this research provides valuable insights into the design and synthesis of novel diboraacene compounds.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Materials Science, Multidisciplinary
Ru He, Charles J. Zeman, Rajendra Acharya, Kirk S. Schanze
Summary: Platinum(II) poly-ynes exhibit lower transient absorption compared to a molecular complex with the same structure. The diminished absorption is attributed to intrachain triplet-triplet annihilation resulting from the presence of multiple excitons in the polymer chains.
ACS APPLIED POLYMER MATERIALS
(2022)
Article
Chemistry, Multidisciplinary
Naoyuki Harada, Yoichi Sasaki, Masanori Hosoyamada, Nobuo Kimizuka, Nobuhiro Yanai
Summary: The study reports a highly efficient visible-to-UV photon upconversion process, achieving a conversion efficiency of 20.5% by utilizing the excellent UV emitter TIPS-Nph and donor Ir(C6)(2)(acac).
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Review
Chemistry, Multidisciplinary
Yoichi Sasaki, Shogo Amemori, Nobuhiro Yanai, Nobuo Kimizuka
Summary: This review discusses the recent advancement of molecular triplet donors, showcasing their potential for photon upconversion. By utilizing S-T absorption to bypass thermal energy loss, UC from NIR light to other colors is achieved.
BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN
(2021)
Article
Chemistry, Applied
O. V. Ovchinnikov, M. S. Smirnov, T. A. Chevychelova, A. I. Zvyagin, A. S. Selyukov
Summary: The analysis focused on the nonlinear optical properties of thiazine dye molecules of Methylene Blue (MB+), which were located in the near-field zone of spherical gold nanoparticles coated with a silicon dioxide shell (Au/SiO2 NPs). The study found an increase in reverse saturated absorption of MB+ dye in the presence of gold nanoparticles under specific laser pulses, and discussed the plasmon nanoparticles' effect on optical transitions. It was concluded that the increase in effective cross section for triplet-triplet absorption of MB+ molecules in the presence of Au/SiO2 NPs contributed significantly to the observed effect.
Article
Chemistry, Applied
Zhanxiang Yuan, Jia He, Zafar Mahmood, Longjiang Xing, Shaomin Ji, Yanping Huo, Hao-Li Zhang
Summary: This study synthesized a series of osmium complexes with different ligands and investigated the effect of structural variation on their photophysical properties. The results showed that structural variation had a significant impact on the photophysical properties of osmium complexes, and the photophysical properties of osmium complexes were more complex compared to Ru(II) analogues. In addition, this study demonstrated the potential of osmium complexes for triplet-triplet annihilation upconversion.
Article
Chemistry, Multidisciplinary
Xun Tang, Chathuranganie A. M. Senevirathne, Toshinori Matsushima, Atula S. D. Sandanayaka, Chihaya Adachi
Summary: This article reviews the progress in utilizing singlet and triplet states in organic gain media and discusses the behaviors of excitons that inhibit light oscillations during long excitation pulses. It further summarizes recent advances in increasing the pulse widths of organic lasers towards continuous-wave operation. Future directions and perspectives for achieving stable continuous-wave organic lasers with significant triplet contribution are proposed.
ADVANCED MATERIALS
(2023)
Article
Chemistry, Multidisciplinary
Tao Jin, Sheng He, Yifan Zhu, Eilaf Egap, Tianquan Lian
Summary: This study investigates the contribution of bright/dark states of quantum dots to triplet energy transfer. It is found that the bright states significantly contribute to the energy transfer, which is rationalized by bright state wave function components with the same electron/hole spin projections leading to nonzero energy transfer probability.
Article
Chemistry, Physical
Katsuyuki Shizu, Hironori Kaji
Summary: An economical method for predicting electronic transition rate constants from excited states of molecules using density functional theory and the Fermi golden rule has been successfully applied to studying the excited-state decay mechanism of benzophenone. The calculated rate constants are consistent with experimental data, confirming the reliability of the method. Population kinetics calculations suggest that the predominant decay pathway for benzophenone is S-1 -> T-2 -> T-1 -> S-0.
JOURNAL OF PHYSICAL CHEMISTRY A
(2021)
Review
Chemistry, Multidisciplinary
Tracy Schloemer, Pournima Narayanan, Qi Zhou, Emma Belliveau, Michael Seitz, Daniel N. Congreve
Summary: Using light to control matter has long been a goal for scientists, and triplet-triplet annihilation upconversion (TTA-UC) may provide a solution by converting low energy photons to high energy photons. This process allows for precise generation of high energy photons, overcoming challenges of light attenuation. Researchers are exploring various sensitizers and annihilators for TTA-UC in solution and solid-state applications. This review discusses deployment strategies and recent examples of TTA-UC, identifying critical needs to advance it from an academic curiosity to a scalable technology.
Article
Environmental Sciences
Athanasios Tsikerdekis, Nick A. J. Schutgens, Otto P. Hasekamp
Summary: An aerosol data assimilation system based on ensemble Kalman filter has been developed for the ECHAM-HAM global aerosol model and applied to POLDER observations, achieving optimal estimation of aerosol mass mixing ratio and number mixing ratio by assimilating combinations of multiple variables, including AOD, AE, and SSA. Assimilating AE and SSA along with AOD shows systematic improvement in mean error, mean absolute error, and correlation for AOD, AE, AAOD, and SSA compared to assimilating only AOD, indicating the positive impact of currently available AE and SSA on data assimilation.
ATMOSPHERIC CHEMISTRY AND PHYSICS
(2021)
Review
Chemistry, Multidisciplinary
Huifang Shi, Wei Yao, Wenpeng Ye, Huili Ma, Wei Huang, Zhongfu An
Summary: Organic phosphorescence refers to the radiative transition between different spin states of an organic molecule after excitation. It has a long emission lifetime, large Stokes shift, and rich excited state properties, making it highly attractive in the field of organic electronics. Ultralong organic phosphorescence (UOP) is a persistent luminescence phenomenon in organic phosphors, with an emission lifetime typically exceeding 100 milliseconds. To achieve and enhance UOP, it is necessary to enhance spin-orbit coupling to facilitate the transition of excitons from the excited singlet state to the triplet state, and to suppress nonradiative transitions from the excited triplet state.
ACCOUNTS OF CHEMICAL RESEARCH
(2022)
Article
Materials Science, Multidisciplinary
Till J. B. Zaehringer, Maria-Sophie Bertrams, Christoph Kerzig
Summary: The newly discovered biphenyl-based annihilator with a highly fluorescent singlet state, when combined with a TADF sensitizer, forms an efficient blue-light driven upconversion system with unprecedented properties.
JOURNAL OF MATERIALS CHEMISTRY C
(2022)
Article
Physics, Applied
Palvan Seyidov, Manfred Ramsteiner, Zbigniew Galazka, Klaus Irmscher
Summary: We report the observation of resonant electronic Raman scattering (ERS) from Ir4+ ions in bulk beta-Ga2O3 crystals. The ERS efficiency is found to strongly depend on the photon energy used for optical excitation and the enhancement mechanism at around 2.9 eV is explained.
JOURNAL OF APPLIED PHYSICS
(2022)
Article
Chemistry, Multidisciplinary
Marija Strojnik, Beethoven Bravo-Medina, Anuar Beltran-Gonzalez, Yaujen Wang
Summary: This article discusses the features and design process of telescopes, remote sensing, and surveying instruments, as well as their applications.
APPLIED SCIENCES-BASEL
(2023)
Article
Chemistry, Physical
Vikram Mahamiya, Alok Shukla, Brahmananda Chakraborty
Summary: By applying theoretical calculations and simulations, the ultrahigh hydrogen storage capacity of K and Ca decorated biphenylene sheet has been predicted, exceeding the requirements of the U.S. Department of Energy. Hydrogen molecules can attach to metal atoms through polarization and interactions, and they exhibit suitable adsorption energy for reversible hydrogen storage. The movement of Ca atoms has a significant energy barrier, preventing clustering issues. The stability of K and Ca decorated BPS structures was investigated using simulation methods.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2022)
Article
Chemistry, Physical
Sumana Kumar, Sukanta Nandi, Vikash Mishra, Alok Shukla, Abha Misra
Summary: In this study, titanium sesquioxide (Ti2O3) is found to exhibit an anomalous increase in its solid-state electrochemical capacitance at high temperatures and an enhancement in its electrochemical capacitance upon infrared illumination at room temperature. This opens up new possibilities for engineering the electrochemical capacitance of Ti2O3.
JOURNAL OF MATERIALS CHEMISTRY A
(2022)
Article
Chemistry, Physical
Vaishali Sharma, Basant Roondhe, Sumit Saxena, Alok Shukla
Summary: Rapid advances in catalysis require microscopic understanding, but experimental insights are limited. Density functional theory can guide experimental searches for catalysts. Graphene quantum dots show potential as efficient catalysts, and their properties can be enhanced through doping and functionalization.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2022)
Article
Chemistry, Physical
Rupali Jindal, Vaishali Sharma, Alok Shukla
Summary: In this study, the catalytic activity of a newly predicted haeckelite boron nitride quantum dot (haeck-BNQD) for hydrogen production was explored using density functional theory calculations. It was predicted that the best catalytic performance would be achieved with H adsorption on top of the squares or the octagons of haeck-BNQD. Future experiments are needed to test this prediction.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2022)
Article
Chemistry, Physical
Tushima Basak, Tista Basak, Alok Shukla
Summary: This work demonstrates the unique approach of introducing divacancy imperfections in topological Stone-Wales type defected graphene quantum dots for harvesting both singlet and triplet excitons, essential for fabricating fluorescent organic light-emitting diodes. The study reveals that structural relaxation establishes the high-spin triplet state as the stable ground state at room temperature, and the position of divacancy determines the tunability range of the emission wavelengths.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Nanoscience & Nanotechnology
Mukesh Singh, Alok Shukla, Brahmananda Chakraborty
Summary: This study explores the application of yttrium decorated ultra porous, two-dimensional holey-graphyne for hydrogen storage. The simulations show that the material can adsorb a high amount of hydrogen and has a high gravimetric hydrogen weight percentage, as well as suitable binding energy and desorption temperature. Therefore, yttrium doped holey graphyne is a promising material for fabricating high-capacity hydrogen storage devices.
Article
Chemistry, Physical
Vikram Mahamiya, Alok Shukla, Brahmananda Chakraborty
Summary: Research shows that lithium decorated 2D carbon allotrope PAI-graphene exhibits ultrahigh reversible hydrogen uptake, exceeding the DOE demand. Lithium atoms interact with PAI-graphene by donating electrons and form stable adsorption states with hydrogen molecules.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2023)
Article
Physics, Applied
Poonam Sharma, Alok Shukla, Brahmananda Chakraborty
Summary: By utilizing state-of-the-art density functional theory with various functionals, we have successfully achieved stable room temperature ferromagnetism in nonmagnetic LaH3 through C substitution. The induced magnetic moment is mainly contributed by the 2p orbital of the substituted C atom. The verification of the Stoner criterion further confirms the onset of ferromagnetism in the system, with a computed Curie temperature above room temperature. The reduced formation energy and lower impurity concentration ensure the practical feasibility of establishing room temperature ferromagnetism from the nonmagnetic host and dopant.
JOURNAL OF PHYSICS D-APPLIED PHYSICS
(2023)
Article
Chemistry, Multidisciplinary
Kaia. R. R. Parenti, Rafi Chesler, Guiying He, Pritam Bhattacharyya, Beibei Xiao, Huaxi Huang, Daniel Malinowski, Jocelyn Zhang, Xiaodong Yin, Alok Shukla, Sumit Mazumdar, Matthew. Y. Y. Sfeir, Luis. M. M. Campos
Summary: Quantum interference is crucial in organic molecular electronics and can be predicted using graphical models. In this study, we investigated its application in intramolecular singlet-fission compounds and found that destructive interference leads to slower triplet pair formation.
Article
Chemistry, Physical
Mukesh Singh, Alok Shukla, Brahmananda Chakraborty
Summary: The hydrogen-storage capability of Biphenylene (BPh) decorated with Sc was studied using DFT and AIMD techniques. It was found that a single Sc atom decorated on BPh can absorb up to five H-2 molecules, resulting in a high gravimetric weight percentage of 11.07. The high binding of Sc to BPh is attributed to charge donation from the 3d orbital of Sc to the 2p orbital of C, and the interactions between absorbed H-2 and BPh + Sc are due to charge transfer and backdonation known as the Kubas type interaction. The stability and absence of Sc-Sc clustering on BPh make BPh + Sc a potential candidate for solid-state hydrogen devices.
SUSTAINABLE ENERGY & FUELS
(2023)
Article
Chemistry, Multidisciplinary
Vikram Mahamiya, Pritam Bhattacharyya, Alok Shukla
Summary: This study investigates the impact of different basis functions on the calculation of linear optical absorption in clusters. The results show that it is crucial to use basis functions with augmented functions for excited-state calculations. The relatively smaller aug-cc-pVDZ basis sets can also be used for photoabsorption calculations with limited computational resources.
Article
Physics, Condensed Matter
Poonam Sharma, Vikash Mishra, Alok Shukla
Summary: Semiconducting oxides with native defects exhibit intriguing electronic, optical, and magnetic properties. Using first-principles calculations, this study investigates the influence of native defects on a-MoO3. The formation energy calculations reveal that Mo vacancies are difficult to form, while O and Mo-O co-vacancies are energetically favorable. The presence of vacancies leads to mid-gap states and significantly affects the magneto-optoelectronic properties, such as inducing half-metallic behavior and large magnetic moments.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2023)
Article
Materials Science, Multidisciplinary
Shashi Pandey, Alok Shukla, Anurag Tripathi
Summary: Thin films of pure and self-deficient calcium titanites were deposited on ITO substrate using dip coating method. X-ray diffraction and SEM analysis confirmed the structure and morphology of the films. Photocurrent measurement showed that self-deficient CaTiO3 films exhibited a significant increase in photocurrent under UV light, while Ti and Ca deficient films had smaller values of photocurrents. Theoretical calculations and experimental measurements demonstrated the potential of self-deficient CaTiO3 thin films in enhancing the performance of perovskite-based solar devices.
MATERIALS TODAY COMMUNICATIONS
(2023)
Article
Physics, Applied
Khushboo Dange, Rachana Yogi, Alok Shukla
Summary: In this study, we use computational methods based on density functional theory to investigate the structural stability, electronic, magnetic, and optical properties of pristine and doped gallium phosphide (GaP) monolayers. By doping, we observe a transition from an indirect to direct band gap and significant changes in the band gap for some cases. Our study also reveals the possibility of spin-dependent optical properties and the potential for engineering half metallicity by doping. Additionally, we find that the doped GaP monolayer has a wide range of potential applications in nanoelectronics, spintronics, optoelectronics, solar cells, etc.
JOURNAL OF PHYSICS D-APPLIED PHYSICS
(2023)
Article
Chemistry, Physical
Vikram Mahamiya, Alok Shukla, Brahmananda Chakraborty
Summary: A stable porous boron nitride holey graphyne-like structure (BN-HGY) has been predicted, with controllable optoelectronic properties, making it a potential candidate for various applications.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
