Article
Chemistry, Physical
Sandip Aryal, Joseph Frimpong, Zhen-Fei Liu
Summary: Quantum dot (QD) assemblies are nanostructures formed by aggregates of QDs, which exhibit improved charge and energy transfer efficiencies compared to isolated QDs. Our study systematically compares the electronic and optical properties of two types of CdS QD assemblies and highlights the impact of assembly dimensionality on these properties. We also reveal the crucial role of covalent bonds in exciton localization, distinguishing QD gels from QD nanocrystals.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Computer Science, Interdisciplinary Applications
P. Arthuis, A. Tichai, J. Ripoche, T. Duguet
Summary: The second version of the code ADG automates the generation and evaluation of valid off-diagonal Bogoliubov many-body perturbation theory diagrams. It can handle Hamiltonians with both two-body and three-body interactions, and utilizes algebraic Feynman's rules and diagrammatic rules for evaluation. The program has been optimized for efficiency and moved to Python3, while still supporting Python2.
COMPUTER PHYSICS COMMUNICATIONS
(2021)
Article
Chemistry, Multidisciplinary
Ziyang Wei, Philippe Sautet
Summary: Copper is the most important catalyst for the carbon dioxide reduction reaction (CO2RR), but traditional methods have difficulties in studying the mechanism. This study used a more accurate method to investigate the CO2RR mechanism on Cu(100) facet.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Article
Chemistry, Multidisciplinary
Santi P. Rath, Damien Thompson, Sreebrata Goswami, Sreetosh Goswami
Summary: The study presents the design of temperature-resilient molecular memristors that allow for control of electronic transport by manipulating the interactions between molecules and counterions. These memristors exhibit various functionalities within a single device, and offer a deterministic design route for engineering neuromorphic devices.
ADVANCED MATERIALS
(2023)
Article
Chemistry, Physical
Alexander E. Doran, So Hirata
Summary: A scalable stochastic algorithm for evaluating fourth-order many-body perturbation (MP4) correction to energy has been proposed. The algorithm involves computer-generated diagrams and algebraic formulas expressed in terms of Green's functions, and is evaluated using Monte Carlo integration accelerated by redundant walker and control variate algorithms. The resulting MC-MP4 method is efficiently parallelized with significantly lower cost dependence compared to deterministic MP4 algorithm. It has been shown to accurately evaluate the energy of various molecules with a statistical uncertainty within a certain range after a large number of Monte Carlo steps.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Physics, Multidisciplinary
Heikki Mantysaari, Bjorn Schenke, Chun Shen, Wenbin Zhao
Summary: We find that exclusive vector meson production at high energy within the color glass condensate framework is highly sensitive to the geometric deformation of the target nucleus at multiple length scales. Different multipole deformation parameters affect different regions of transverse momentum transfer. These results have two important implications: (1) Deformations of nuclear targets must be considered when predicting and interpreting certain observables at the EIC. (2) Differential diffractive vector meson production has the potential to be a powerful tool for directly measuring nuclear structure at different length scales.
PHYSICAL REVIEW LETTERS
(2023)
Article
Physics, Condensed Matter
Luong Thi Ta, Yoshitada Morikawa, Ikutaro Hamada
Summary: The electronic and optical properties of the hydrogen boride sheet were studied using the many-body perturbation theory with the perturbative GW (G(0)W(0)) approximation. It was found that the hydrogen boride sheet exhibits a semimetallic electronic structure, confirming previous theoretical studies. Additionally, the optical spectrum calculated based on quasiparticle energies agrees well with experimental results. This work suggests that the G(0)W(0) approximation may be valuable for predicting precise electronic and optical properties of the hydrogen boride sheet and its derivatives.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2023)
Article
Multidisciplinary Sciences
Qingrui Duan, Qingxi Zhang, Kun Nie, Rui Huang, Jianhua Yang, Peikun He, Zihui Tie, Haifeng Huang, Guixian Ma, Yuhu Zhang, Yuyuan Gao, Lijuan Wang
Summary: We demonstrated for the first time that alpha-syn PFF spreads from BMVECs to pericytes through tunneling nanotubes (TNTs) and myosin. Inhibition of myosin 1d (Myo1d) can prevent the transfer of alpha-syn PFF from BMVECs to pericytes. Targeting Myo1d may be a promising approach to prevent the spreading of alpha-syn from blood to the brain.
Article
Physics, Applied
Dan Wu, Lin Huang, Pin-Zhen Jia, Xuan-Hao Cao, Zhi-Qiang Fan, Wu-Xing Zhou, Ke-Qiu Chen
Summary: This study investigates the electronic properties and thermoelectric performance of triangulene pi-dimer junctions with varying twist angles through first-principles calculations. It is found that the relative rotation between monomers can lead to different magnetic states, with outstanding thermoelectric performance observed at specific twist angles. The high ZT value of around 6 in ferromagnetic states is mainly attributed to spin splitting, indicating potential for improving thermoelectric properties in pi-stacking molecular junctions or organic polymers.
APPLIED PHYSICS LETTERS
(2021)
Article
Physics, Condensed Matter
Raymond Amador, Holger-Dietrich Sassnick, Caterina Cocchi
Summary: This study investigates the electronic structure and dielectric response of multi-alkali antimonides, focusing on Na2KSb and NaK2Sb. Both materials have a direct band gap, with the imaginary part of the dielectric function showing maxima in the near-infrared region extending to visible and ultraviolet bands. The lowest-energy excitations are non-excitonic and have a binding energy of around 100 meV, confirming the potential of Na2KSb and NaK2Sb as photoemissive materials for various applications.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2021)
Article
Chemistry, Physical
Igor G. Medvedev
Summary: Analytical results for the steady-state properties of the single-molecule tunneling junction are obtained using classical master equations, considering the spin-less model with one electronic level of the bridge molecule coupled to a classical harmonic oscillator. Relations between different average values are established based on these equations, with comparisons to numerically exact calculations showing good agreement. Approximate solutions for the diabatic regime are suggested, introducing effective temperature and enabling simple calculations of average vibrational excitations and tunnel current. The properties of the tunneling junction in both diabatic and adiabatic regimes are discussed, with analytical expressions derived and compared to literature results. Dependencies on reorganization energy and the position of the electronic level of the bridge molecule are also examined.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Multidisciplinary
Nguyet N. T. Pham, Seong Hun Han, Jong S. Park, Seung Geol Lee
Summary: Organic-molecule fluorophores with emission wavelengths in the NIR-II have excellent resolution and sensitivity, but lack adequate theoretical levels for efficient estimations of their optical and electronic properties. The GW approximation combined with the Bethe-Salpeter equation (GW-BSE) was used in this study to calculate the excited states of two NIR molecular fluorophores, showing excellent agreement with experimental results.
Article
Physics, Multidisciplinary
M. J. Hyrkas, D. Karlsson, R. van Leeuwen
Summary: This paper presents an improved diagrammatic approximation method to preserve the positivity of observables at finite temperature. By using cutting rules, it solves the problem of negative spectral densities and non-vanishing vacuum diagrams, and also derives an analytic continuation relation between retarded N-point functions and their Matsubara counterparts.
JOURNAL OF PHYSICS A-MATHEMATICAL AND THEORETICAL
(2022)
Article
Chemistry, Multidisciplinary
Liran Shunak, Olugbenga Adeniran, Guy Voscoboynik, Zhen-Fei Liu, Sivan Refaely-Abramson
Summary: Excited-state processes at organic-inorganic interfaces in molecular crystals play a crucial role in energy conversion applications. This research utilized many-body perturbation theory to study the structure-property relations of excitons in molecular crystals adsorbed on a gold surface, providing insights into the modulation of exciton properties by environmental effects at metal-organic interfaces.
FRONTIERS IN CHEMISTRY
(2021)
Article
Nanoscience & Nanotechnology
G. R. Berdiyorov, F. M. Peeters, H. Hamoudi
Summary: Using non-equilibrium Green's functional formalism, quantum transport calculations were conducted to study the effect of halogenation on the electronic transport properties of aromatic and alkanethiolate molecules. The results show that different halogen terminal groups have the same influence on conductance but different effects on the asymmetry of the current-voltage characteristics. The explanation of these results can be obtained from the analysis of density of states, transmission spectra and transmission eigenstates.
PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES
(2022)
Article
Chemistry, Physical
Sergio Posada-Perez, Geoffroy Hautier, Gian-Marco Rignanese
Summary: In this study, density functional theory calculations were used to investigate the surface stability and structure of layered LiCoO2, with a focus on the effects of H+ and O loss in aqueous electrolytes. The results show that O loss is energetically favorable on the most exposed surface terminations, and that H+ can facilitate the generation of O vacancies in some surface terminations.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Nanoscience & Nanotechnology
Jingyang He, Seng Huat Lee, Francesco Naccarato, Guillaume Brunin, Rui Zu, Yuanxi Wang, Leixin Miao, Huaiyu Wang, Nasim Alem, Geoffroy Hautier, Gian-Marco Rignanese, Zhiqiang Mao, Venkatraman Gopalan
Summary: This study reports the bulk single crystals of SnP2S6 with a large nonlinear optical susceptibility, a large laser-induced damage threshold, and a wide transparency range, making it an outstanding candidate for infrared laser applications.
Article
Materials Science, Multidisciplinary
S. P. Ramkumar, G. Petretto, W. Chen, H. P. C. Miranda, X. Gonze, G-M Rignanese
Summary: This study investigates the atomic-scale disorder of Cu2ZnSnS4 (CZTS) material using Raman spectroscopy and finds that internal parameters characterizing the position of S atoms strongly influence the intensities of the Raman spectra. The agreement between experimental results and theoretical predictions is achieved by adopting a specific computed geometry. Additionally, the disorder only affects the shape of the Raman peaks, which can be used to assess the level of order in the sample.
PHYSICAL REVIEW MATERIALS
(2022)
Article
Chemistry, Multidisciplinary
Janine George, Guido Petretto, Aakash Naik, Marco Esters, Adam J. Jackson, Ryky Nelson, Richard Dronskowski, Gian-Marco Rignanese, Geoffroy Hautier
Summary: Understanding crystalline structures based on chemical bonding is becoming increasingly important. This study presents a new set of tools for automating the calculation of Crystal Orbital Hamilton Population (COHP) and analyzing the results. The tools enable high-throughput bonding analysis and facilitate the use of bonding information for machine learning studies.
Editorial Material
Chemistry, Multidisciplinary
Janine George, Guido Petretto, Aakash Naik, Marco Esters, Adam J. Jackson, Ryky Nelson, Richard Dronskowski, Gian-Marco Rignanese, Geoffroy Hautier
Article
Chemistry, Physical
Patrick James Cruz, Pierre-Paul De Breuck, Gian-Marco Rignanese, Karine Glinel, Alain M. Jonas
Summary: This study investigates the impact behavior of water droplets on fabrics of different roughness and coating types. Fabrics with low roughness show lower contact angle and no roll-off, while rougher fabrics have higher contact angles and lower roll-off angles. The restitution of kinetic energy upon rebound is proportional to 1/We, indicating a constant rebound height independent of the impact velocity. Furthermore, the type of coating affects the roll-off angle, the range of Weber numbers for rebound, and to some extent, the restitution coefficient.
SURFACES AND INTERFACES
(2023)
Article
Chemistry, Physical
Danny Broberg, Kyle Bystrom, Shivani Srivastava, Diana Dahliah, Benjamin A. D. Williamson, Leigh Weston, David O. Scanlon, Gian-Marco Rignanese, Shyam Dwaraknath, Joel Varley, Kristin A. Persson, Mark Asta, Geoffroy Hautier
Summary: Calculations of point defect energetics with DFT methods provide valuable insight into various properties. This work compares automated, semi-local point defect calculations with a-posteriori corrections to gold standard hybrid calculations. The study evaluates qualitative and quantitative differences in defect information and highlights the potential and limits of high-throughput calculations based on semi-local DFT methods.
NPJ COMPUTATIONAL MATERIALS
(2023)
Article
Chemistry, Physical
Enrico Marazzi, Ali Ghojavand, Jeremie Pirard, Guido Petretto, Jean-Christophe Charlier, Gian-Marco Rignanese
Summary: This study presents an improved generation approach for defect-free and more stable schwarzites by imposing symmetry constraints. Comparative analysis with other carbon nanostructures demonstrates that only a few structures are more suitable for schwarzites than carbon nanotubes. These predictions are significant for experimentalists in the selection of template for the synthesis of schwarzites.
Article
Chemistry, Physical
Shuang Feng, Yufang Yao, Jean-Christophe Charlier, Gian-Marco Rignanese, Junjie Wang
Summary: This work theoretically studies the electrochemical nitrogen reduction reaction (eNRR) properties of h-MBenes and reveals the volcano-shaped relationship and bimetallic alloying effect on catalytic activity. Rh-alloyed 2D WB and NbB are successfully designed as catalysts based on these findings, and the mechanism of transition metal alloying in regulating catalytic performance is elucidated.
CHEMISTRY OF MATERIALS
(2023)
Article
Chemistry, Physical
Joe Willis, Romain Claes, Qi Zhou, Matteo Giantomassi, Gian-Marco Rignanese, Geoffroy Hautier, David O. Scanlon
Summary: This study investigated the charge transport properties and defect chemistry of copper iodide (CuI) using various modeling techniques. It discussed the limitations to charge transport mechanisms at different carrier concentrations and their implications for future device performance. The research found that poor dielectric response led to extensive scattering from ionized impurities at high carrier concentrations, while phonon scattering dominated at lower concentrations.
CHEMISTRY OF MATERIALS
(2023)
Article
Chemistry, Physical
Lucien Roach, Gian-Marco Rignanese, Arnaud Erriguible, Cyril Aymonier
Summary: Machine learning has been increasingly implemented as a predictive tool in chemical and physical sciences, offering a computational data-driven approach to accelerate scientific discovery. Although well established in other fields, it is still in its early stages in supercritical fluids research, but is expected to accelerate significantly in the future.
JOURNAL OF SUPERCRITICAL FLUIDS
(2023)
Article
Materials Science, Multidisciplinary
Jingyang He, Yingdong Guan, Victor Trinquet, Guillaume Brunin, Ke Wang, Robert Robinson, Rui Zu, Suguru Yoshida, Seng Huat Lee, Yu Wang, Yanglin Zhu, Gian-Marco Rignanese, Zhiqiang Mao, Venkatraman Gopalan
Summary: Superior infrared nonlinear optical (NLO) crystal MgSiP2, with large non-resonant phase-matchable NLO coefficients and high laser damage threshold, has been discovered. It has a wide transparency window and large effective SHG coefficients, making it highly attractive for optical frequency conversion in the infrared.
ADVANCED OPTICAL MATERIALS
(2023)
Article
Chemistry, Multidisciplinary
Zhiqi Wang, Yutong Gong, Matthew L. Evans, Yujing Yan, Shiyao Wang, Nanxi Miao, Ruiheng Zheng, Gian-Marco Rignanese, Junjie Wang
Summary: This study combines machine learning and high-throughput calculations to predict and discover a new class of electrides in the A(2)BC(2) family of compounds. Through a tiered approach of calculations and experimental validation, 41 stable and 104 metastable new electrides were predicted, and three of them were successfully synthesized and characterized. The synthesized electrides showed high catalytic activities for NH3 synthesis, suggesting their potential applications in catalysis.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Materials Science, Multidisciplinary
Romain Claes, Guillaume Brunin, Matteo Giantomassi, Gian-Marco Rignanese, Geoffroy Hautier
Summary: The mobility of carriers limited by phonon scattering can now be obtained accurately from first-principles electron-phonon coupling calculations. This paper introduces a high-throughput infrastructure and an automatic workflow to compute 67 phonon-limited mobilities in semiconductors and compares the results with approximate values.
Article
Materials Science, Multidisciplinary
Wei Chen, Sinead M. Griffin, Gian-Marco Rignanese, Geoffroy Hautier
Summary: Investigating vacancy and substitutional defects in monolayer WS2 using hybrid functionals, it is found that there is no unique amount of Fock exchange that satisfies multiple conditions and accurately reproduces the band gap and band edge positions. However, by individually tuning the mixing parameters for the defects and band edges in the GW approximation, excellent agreement with experimental results can be achieved.
