journal
https://read.qxmd.com/read/38533888/modulating-hot-carrier-cooling-and-extraction-with-a-site-organic-cations-in-perovskites
#1
JOURNAL ARTICLE
Xuemeng Yu, Pengju Shi, Shaokuan Gong, Yuling Huang, Jingjing Xue, Rui Wang, Xihan Chen
Hot carrier solar cells could offer a solution to achieve high efficiency solar cells. Due to the hot-phonon bottleneck in perovskites, the hot carrier lifetime could reach hundreds of ps. Such that exploring perovskites could be a good way to promote hot carrier technology. With the incorporation of large organic cations, the hot carrier lifetime can be improved. By using ultrafast transient spectroscopy, the hot carrier relaxation and extraction kinetics are measured. From the transient kinetics, 2-phenyl-acetamidine cation based perovskites exhibit the highest initial carrier temperature, longest carrier relaxation, and slowest hot carrier relaxation...
March 28, 2024: Journal of Chemical Physics
https://read.qxmd.com/read/38533887/excitons-optical-spectra-and-electronic-properties-of-semiconducting-hf-based-mxenes
#2
JOURNAL ARTICLE
Nilesh Kumar, Miroslav Kolos, Sitangshu Bhattacharya, František Karlický
Semiconducting MXenes are an intriguing two-dimensional (2D) material class with promising electronic and optoelectronic properties. Here, we focused on recently prepared Hf-based MXenes, namely, Hf3C2O2 and Hf2CO2. Using the first-principles calculation and excited state corrections, we proved their dynamical stability, reconciled their semiconducting behavior, and obtained fundamental gaps by using the many-body GW method (indirect 1.1 and 2.2 eV; direct 1.4 and 3.5 eV). Using the Bethe-Salpeter equation, we subsequently provided optical gaps (0...
March 28, 2024: Journal of Chemical Physics
https://read.qxmd.com/read/38533886/structural-and-dynamical-equilibrium-properties-of-hard-board-like-particles-in-parallel-confinement
#3
JOURNAL ARTICLE
Luca Tonti, Fabián A García Daza, José Manuel Romero-Enrique, Alessandro Patti
We performed Monte Carlo and dynamic Monte Carlo simulations to model the diffusion of monodispersed suspensions composed of impenetrable cuboidal particles, specifically hard board-like particles (HBPs), in the presence of parallel hard walls. The impact of the walls was investigated by adjusting the size of the simulation box while maintaining constant packing fractions, fixed at η = 0.150, for systems consisting of HBPs with prolate, dual-shaped, and oblate geometries. We observed that increasing the distance between the walls led to the recovery of an isotropic bulk phase, while local particle organization near the walls remained stable...
March 28, 2024: Journal of Chemical Physics
https://read.qxmd.com/read/38533885/the-glass-transition-and-enthalpy-recovery-of-polystyrene-nanorods-using-flash-differential-scanning-calorimetry
#4
JOURNAL ARTICLE
Madhusudhan R Pallaka, Sindee L Simon
The glass transition (Tg) behavior and enthalpy recovery of polystyrene nanorods within an anodic aluminum oxide (AAO) template (supported nanorods) and after removal from AAO (unsupported nanorods) is studied using Flash differential scanning calorimetry. Tg is found to be depressed relative to the bulk by 20 ± 2 K for 20 nm-diameter unsupported polystyrene (PS) nanorods at the slowest cooling rate and by 9 ± 1 K for 55 nm-diameter rods. On the other hand, bulk-like behavior is observed in the case of unsupported 350 nm-diameter nanorods and for all supported rods in AAO...
March 28, 2024: Journal of Chemical Physics
https://read.qxmd.com/read/38533884/the-variational-quantum-eigensolver-self-consistent-field-method-within-a-polarizable-embedded-framework
#5
JOURNAL ARTICLE
Erik Rosendahl Kjellgren, Peter Reinholdt, Aaron Fitzpatrick, Walter N Talarico, Phillip W K Jensen, Stephan P A Sauer, Sonia Coriani, Stefan Knecht, Jacob Kongsted
We formulate and implement the Variational Quantum Eigensolver Self Consistent Field (VQE-SCF) algorithm in combination with polarizable embedding (PE), thereby extending PE to the regime of quantum computing. We test the resulting algorithm, PE-VQE-SCF, on quantum simulators and demonstrate that the computational stress on the quantum device is only slightly increased in terms of gate counts compared to regular VQE-SCF. On the other hand, no increase in shot noise was observed. We illustrate how PE-VQE-SCF may lead to the modeling of real chemical systems using a simulation of the reaction barrier of the Diels-Alder reaction between furan and ethene as an example...
March 28, 2024: Journal of Chemical Physics
https://read.qxmd.com/read/38533883/investigating-cerium-redox-changes-between-aluminosilicate-glass-and-melt-a-multispectroscopic-approach
#6
JOURNAL ARTICLE
Adrien Donatini, Peggy Georges, Tiphaine Fevre, Laurent Cormier, Daniel R Neuville
Redox control of glasses is paramount both to their fusion process and to obtaining the desired properties of high technological glasses. However, the link between melting parameters, such as temperature, furnace atmosphere, or quenching rate, and the redox state of the final products is poorly understood. In this work, in situ x-ray absorption near-edge structure (XANES) data at Ce L3-edge data were acquired at high temperatures on cerium-containing sodium aluminosilicate glasses, allowing the determination of thermodynamic constants necessary to predict the cerium redox state over a wide temperature range (900-1500 °C)...
March 28, 2024: Journal of Chemical Physics
https://read.qxmd.com/read/38533882/resonant-electron-capture-by-polycyclic-aromatic-hydrocarbon-molecules-effects-of-aza-substitution
#7
JOURNAL ARTICLE
Rustem V Khatymov, Mars V Muftakhov, Renat F Tuktarov, Pavel V Shchukin, Lyaysan Z Khatymova, Eugene Pancras, Andrey G Terentyev, Nikolay I Petrov
Resonant electron capture by aza and diaza derivatives of phenanthrene (7,8-benzoquinoline and 1,10-phenanthroline) and anthracene (acridine and phenazine) at incident free electron energies (Ee) in the range of 0-15 eV was studied. All compounds except 7,8-benzoquinoline form long-lived molecular ions (M-) at thermal electron energies (Ee ∼ 0 eV). Acridine and phenazine also form such ions at epithermal electron energies up to Ee = 1.5-2.5 eV. The lifetimes (τa) of M- with respect to electron autodetachment are proportional to the extent of aza-substitution and increase on going from molecules with bent geometry of the fused rings (azaphenanthrenes) to linear isomers (azaanthracenes)...
March 28, 2024: Journal of Chemical Physics
https://read.qxmd.com/read/38530011/revisiting-the-benzene-excimer-using-2-2-paracyclophane-model-system-experiment-and-theory
#8
JOURNAL ARTICLE
Omer Haggag, Roi Baer, Sanford Ruhman, Anna I Krylov
We report high-level calculations of the excited states of [2,2]-paracyclophane (PCP), which was recently investigated experimentally by ultrafast pump-probe experiments on oriented single crystals [Haggag et al., ChemPhotoChem 6 e202200181 (2022)]. PCP, in which the orientation of the two benzene rings and their range of motion are constrained, serves as a model for studying benzene excimer formation. The character of the excimer state and the state responsible for the brightest transition are similar to those of the benzene dimer...
March 28, 2024: Journal of Chemical Physics
https://read.qxmd.com/read/38530010/development-of-analytic-gradients-for-the-huzinaga-quantum-embedding-method-and-its-applications-to-large-scale-hybrid-and-double-hybrid-dft-forces
#9
JOURNAL ARTICLE
József Csóka, Bence Hégely, Péter R Nagy, Mihály Kállay
The theory of analytic gradients is presented for the projector-based density functional theory (DFT) embedding approach utilizing the Huzinaga-equation. The advantages of the Huzinaga-equation-based formulation are demonstrated. In particular, it is shown that the projector employed does not appear in the Lagrangian, and the potential risk of numerical problems is avoided at the evaluation of the gradients. The efficient implementation of the analytic gradient theory is presented for approaches where hybrid DFT, second-order Møller-Plesset perturbation theory, or double hybrid DFT are embedded in lower-level DFT environments...
March 28, 2024: Journal of Chemical Physics
https://read.qxmd.com/read/38530009/phonon-mediated-ultrafast-energy-and-momentum-resolved-hole-dynamics-in-monolayer-black-phosphorus
#10
JOURNAL ARTICLE
Siyuan Gao, Yu-Chen Wang, Yi Zhao
The electron-phonon scattering plays a crucial role in determining the electronic, transport, optical, and thermal properties of materials. Here, we employ a non-Markovian stochastic Schrödinger equation (NMSSE) in momentum space, together with ab initio calculations for energy bands and electron-phonon interactions, to reveal the phonon-mediated ultrafast hole relaxation dynamics in the valence bands of monolayer black phosphorus. Our numerical simulations show that the hole can initially remain in the high-energy valence bands for more than 100 fs due to the weak interband scatterings, and its energy relaxation follows single-exponential decay toward the valence band maximum after scattering into low-energy valence bands...
March 28, 2024: Journal of Chemical Physics
https://read.qxmd.com/read/38530008/using-machine-learning-with-atomistic-surface-and-local-water-features-to-predict-heterogeneous-ice-nucleation
#11
JOURNAL ARTICLE
Abhishek Soni, G N Patey
Heterogeneous ice nucleation (HIN) has applications in climate science, nanotechnology, and cryopreservation. Ice nucleation on the earth's surface or in the atmosphere usually occurs heterogeneously involving foreign substrates, known as ice nucleating particles (INPs). Experiments identify good INPs but lack sufficient microscopic resolution to answer the basic question: What makes a good INP? We employ molecular dynamics (MD) simulations in combination with machine learning (ML) to address this question...
March 28, 2024: Journal of Chemical Physics
https://read.qxmd.com/read/38530007/effects-of-zr-dopants-on-properties-of-ptni-nanoparticles-for-orr-catalysis-a-dft-modeling
#12
JOURNAL ARTICLE
Riccardo Farris, Boris V Merinov, Albert Bruix, Konstantin M Neyman
Pt-based alloys, such as Pt3Ni, are among the best electrocatalysts for oxygen reduction reaction (ORR) in polymer electrolyte membrane fuel cells. Doping of PtNi alloys with Zr was shown to enhance the durability of the operating ORR catalysts. Rationalizing these observations is hindered by the absence of atomic-level data for these tri-metallic materials, even when not exposed to the fuel cell operation conditions. This study aims at understanding structure-property relations in Zr-doped PtNi nanoparticles as a key to their ORR function...
March 28, 2024: Journal of Chemical Physics
https://read.qxmd.com/read/38530006/effect-of-polyacid-architecture-and-polycation-molecular-weight-on-lateral-diffusion-within-multilayer-films
#13
JOURNAL ARTICLE
Jordan Brito, Parin Purvin Shah, Aliaksei Aliakseyeu, Svetlana A Sukhishvili
Despite the potential use of polyelectrolyte multilayers for biomedical, separation, and energy applications, their dynamic properties are not sufficiently understood. In this work, center-of-mass diffusion of a weak polyacid-poly(methacrylic acid) (PMAA) of linear and 8-arm architecture (L-PMAA and 8-PMAA, respectively) and matched molecular weight-was studied in layer-by-layer (LbL) assemblies with poly(diallyldimethylammonium) chloride (PDADMAC) of varied molecular weight. The film deposition at low-salt, acidic conditions when PMAA was only partially ionized yielded thicker, more diffused layers with shorter PDADMAC chains, and bilayer thickness decreased for multilayers constructed with longer PDADMAC...
March 28, 2024: Journal of Chemical Physics
https://read.qxmd.com/read/38526800/a-casscf-mrci-trajectory-surface-hopping-simulation-of-the-photochemical-dynamics-and-the-gas-phase-ultrafast-electron-diffraction-patterns-of-cyclobutanone
#14
JOURNAL ARTICLE
Xincheng Miao, Kira Diemer, Roland Mitrić
We present the simulation of the photochemical dynamics of cyclobutanone induced by the excitation of the 3 s Rydberg state. For this purpose, we apply the complete active space self-consistent field method together with the spin-orbit multireference configuration interaction singles treatment, combined with the trajectory surface hopping for the inclusion of nonadiabatic effects. The simulations were performed in the spin-adiabatic representation, including nine electronic states derived from three singlet and two triplet spin-diabatic states...
March 28, 2024: Journal of Chemical Physics
https://read.qxmd.com/read/38526115/inverse-design-of-pore-wall-chemistry-and-topology-through-active-learning-of-surface-group-interactions
#15
JOURNAL ARTICLE
Sally Jiao, M Scott Shell
Design of next-generation membranes requires a nanoscopic understanding of the effect of biologically inspired heterogeneous surface chemistries and topologies (roughness) on local water and solute behavior. In particular, the rejection of small, neutral solutes, such as boric acid, poses a heretofore unsolved challenge. In prior work, a computational inverse design technique using an evolutionary optimization successfully uncovered new surface design strategies for optimized transport of water over solutes in smooth, model pores consisting of two surface chemistries...
March 28, 2024: Journal of Chemical Physics
https://read.qxmd.com/read/38526114/practical-phase-space-electronic-hamiltonians-for-ab%C3%A2-initio-dynamics
#16
JOURNAL ARTICLE
Zhen Tao, Tian Qiu, Mansi Bhati, Xuezhi Bian, Titouan Duston, Jonathan Rawlinson, Robert G Littlejohn, Joseph E Subotnik
Modern electronic structure theory is built around the Born-Oppenheimer approximation and the construction of an electronic Hamiltonian Ĥel(X) that depends on the nuclear position X (and not the nuclear momentum P). In this article, using the well-known theory of electron translation (Γ') and rotational (Γ″) factors to couple electronic transitions to nuclear motion, we construct a practical phase-space electronic Hamiltonian that depends on both nuclear position and momentum, ĤPS(X,P)...
March 28, 2024: Journal of Chemical Physics
https://read.qxmd.com/read/38526113/a-simple-one-electron-expression-for-electron-rotational-factors
#17
JOURNAL ARTICLE
Tian Qiu, Mansi Bhati, Zhen Tao, Xuezhi Bian, Jonathan Rawlinson, Robert G Littlejohn, Joseph E Subotnik
Within the context of fewest-switch surface hopping (FSSH) dynamics, one often wishes to remove the angular component of the derivative coupling between states J and K. In a previous set of papers, Shu et al. [J. Phys. Chem. Lett. 11, 1135-1140 (2020)] posited one approach for such a removal based on direct projection, while we isolated a second approach by constructing and differentiating a rotationally invariant basis. Unfortunately, neither approach was able to demonstrate a one-electron operatorÔ whose matrix element JÔK was the angular component of the derivative coupling...
March 28, 2024: Journal of Chemical Physics
https://read.qxmd.com/read/38526112/spatiotemporal-evolution-of-ultrafast-photocarrier-dynamics-across-ws2-res2-lateral-interface
#18
JOURNAL ARTICLE
Qiannan Cui, Yuanyuan Li, He Zhang, Jianhua Chang, Hua Xu, Chunxiang Xu
2D lateral heterostructures possess atomically sharp lateral interfaces, while understanding of their ultrafast photocarrier dynamics from a spatiotemporal viewpoint is rather elusive. In this study, we have investigated the spatiotemporal evolution of photocarrier dynamics across the 1D lateral interface of a WS2-ReS2 2D lateral heterostructure utilizing femtosecond laser pump-probe. The nontrivial band offset across the 1D lateral interface markedly mediates the spatiotemporal photocarrier transfer and transport processes...
March 28, 2024: Journal of Chemical Physics
https://read.qxmd.com/read/38526111/deciphering-the-irradiation-induced-fragmentation-rearrangement-mechanisms-in-valence-ionized-cf3ch2f
#19
JOURNAL ARTICLE
Víctor S A Bonfim, Cauê P Souza, Daniel A B de Oliveira, Leonardo Baptista, Antônio C F Santos, Felipe Fantuzzi
The increasing presence of 1,1,1,2-tetrafluoroethane (CF3CH2F) in the atmosphere has prompted detailed studies into its complex photodissociation behavior. Experiments focusing on CF3CH2F irradiation have unveiled an array of ions, with the persistent observation of the rearrangement product CHF2+ not yet fully understood. In this work, we combine density functional theory, coupled-cluster calculations with a complete basis set formalism, and atom-centered density matrix propagation molecular dynamics to investigate the energetics and dynamics of different potential pathways leading to CHF2+...
March 28, 2024: Journal of Chemical Physics
https://read.qxmd.com/read/38526110/can-classical-mechanics-sense-conical-intersection
#20
JOURNAL ARTICLE
Sourav Karmakar, Saumya Thakur, Amber Jain
Conical intersection (CI) leads to fast electronic energy transfer. However, Hamm and Stock [Phys. Rev. Lett. 109, 173201 (2012)] showed the existence of a vibrational CI and its role in vibrational energy relaxation. In this paper, we further investigate the vibrational energy relaxation using an isolated model Hamiltonian system of four vibrational modes with two distinctively different timescales (two fast modes and two slow modes). We show that the excitation of the slow modes plays a crucial role in the energy relaxation mechanism...
March 28, 2024: Journal of Chemical Physics
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