Article
Physics, Multidisciplinary
Frederic Sauvage, Florian Mintert
Summary: Quantum optimal control (QOC) enables accurate operations and supports the development of quantum technologies. Existing QOC frameworks are only suitable for optimizing a single targeted operation. In this study, we extend the concept of optimal control to continuous families of targets and demonstrate that an optimization based on neural networks can find time-dependent Hamiltonians that realize desired classes of quantum gates in minimal time.
PHYSICAL REVIEW LETTERS
(2022)
Article
Chemistry, Physical
Man Shi, Xinsheng Jin, Zheng Wan, Xiao He
Summary: The AF-QM/MM approach was applied to accurately calculate the C-13 and H-1 NMR chemical shifts in molecular crystals, showing that the results are close to convergence under certain conditions. Different density functionals and basis sets have varying impacts on the predictions, with the choice affecting the accuracy of the results. By selecting suitable combinations, the accuracy of the predictions can be improved.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Microbiology
Andres Mauricio Caraballo-Rodriguez, Sara P. Puckett, Kathleen E. Kyle, Daniel Petras, Ricardo da Silva, Louis-Felix Nothias, Madeleine Ernst, Justin J. J. van der Hooft, Anupriya Tripathi, Mingxun Wang, Marcy J. Balunas, Jonathan L. Klassen, Pieter C. Dorrestein
Summary: Many ant species cultivate fungus gardens to pre-digest food, and a 3D molecular map of an Atta texana fungus garden was generated using mass spectrometry to reveal chemical modifications as plant substrates pass through. The metabolomics approach presented in this study can be applied to study similar processes in natural environments.
Article
Physics, Multidisciplinary
Armita Nourmohammad, Ceyhun Eksin
Summary: The article discusses the importance of controlling evolving populations in modern molecular genetics and proposes a feedback control formalism for designing globally optimal artificial selection protocols. Artificial selection should be designed to counter evolutionary trade-offs among multivariate phenotypes to avoid undesirable outcomes.
Article
Chemistry, Analytical
Hualong Sun, Hantao Zhong, Xiaping Chen, Yumeng Gan, Weiguo Wang, Chuan Zhou, Changxu Lin
Summary: In this study, two additional modes were established to mine chemical information and distinguish analytes. The molecular imprinting sensing mechanism showed good performance in the detection of organophosphorus compounds. A portable photonic crystal signal acquisition kit was designed for real-time on-site detection.
Article
Engineering, Mechanical
Samhita Das, Pritha Das, Parthasakha Das
Summary: This article discusses a continuous Schistosomiasis transmission model involving human hosts and freshwater snails, along with two forms of free-living Schistosoma larvae. The derivation of basic reproduction number and standard equilibrium analysis is demonstrated, as well as analytically and numerically showing the phenomenon of Hopf bifurcation. Parameter sensitivity analysis is used to identify significant parameters for the change in disease dynamics. Impulsive optimal control is conducted to minimize human infection by combining biological and chemical control of snail populations.
NONLINEAR DYNAMICS
(2021)
Article
Computer Science, Interdisciplinary Applications
Eduardo Nolasco, Vassilios S. Vassiliadis, Walter Kaehm, Sai Darshan Adloor, Riham Al Ismaili, Raul Conejeros, Thomas Espaas, Nishanthi Gangadharan, Vasileios Mappas, Felipe Scott, Qianyue Zhang
Summary: Roger W.H. Sargent was an unprecedented pioneer in the field of chemical engineering, creating the multidisciplinary field of Process Systems Engineering(PSE) and making significant contributions to optimal control theory. He developed numerical techniques to solve large-scale optimal control problems and his work continues to influence the field today.
COMPUTERS & CHEMICAL ENGINEERING
(2021)
Article
Optics
Tingting Tang, Ke Shen, Jie Li, Xiao Liang, Yujie Tang, Chaoyang Li, Yu He
Summary: This paper presents a precise method for measuring the chiroptical signal of Artemisinin solutions using the photonic spin Hall effect. The effects of various factors on the weak measurement system are analyzed through simulations, and an optimal scheme for improving the measurement sensitivity is determined.
Article
Engineering, Chemical
Tianpeng Fan, Zhengtao Ding
Summary: This paper investigates the optimal control of a switched nonlinear system with multiple subsystems and different dynamics. The goal is to minimize the cost function by establishing a switching law that determines the sequence of subsystems, switching time, and control input. The HJB equation for the switched system is derived, and Galerkin's spectral method is introduced for approximation. A numerical example of a continuous stirred tank reactor demonstrates the effectiveness of the proposed method in improving system performance. This paper is the first attempt to investigate the optimal control of switched CSTR systems.
CHEMICAL ENGINEERING SCIENCE
(2023)
Article
Mathematics
Maxim Sakharov, Kamila Koledina, Irek Gubaydullin, Anatoly Karpenko
Summary: This paper investigates the problem of optimal control of complex multistage chemical reactions and proposes a novel parallel population algorithm based on the mind evolutionary computation. The algorithm is designed for desktop grids and works in synchronous and asynchronous modes. Numerical experiments show the effectiveness of the algorithm.
Article
Crystallography
Victor Leca
Summary: This study developed a chemical etching method for NdGaO3 single crystal substrates to obtain a defined GaO2-x-terminated surface, which can achieve the desired surface morphology and composition. The results indicate that the chemically etched NdGaO3 substrate surface has a predominantly GaO2-x termination, with a lower free surface energy compared to the NdO1+x termination.
Article
Green & Sustainable Science & Technology
Huimin Fang, Gaowei Xu, Xinyu Xue, Mengmeng Niu, Lu Qiao
Summary: Mechanical-chemical synergy has been proven to be effective in weed control. However, characterizing the state of the weed-soil complex after mechanical weeding and understanding its effects on subsequent herbicide application is challenging. This study presents a method to characterize the weed-soil complex and investigates the regrowth and herbicide efficacy in different complex states. The results show that mechanical weeding followed by chemical application improves weed control and crop yield.
Review
Engineering, Chemical
Oswaldo Andres-Martinez, Oscar Palma-Flores, Luis A. Ricardez-Sandoval
Summary: This study summarizes the application of Pontryagin's principle to the dynamic optimization of chemical processes, providing an overview of optimality conditions, numerical methods for solving necessary conditions, and strategies for addressing inequality constraints. The information and case study presented in this study can serve as a guide for implementing the principle in different settings, and opportunities for further application in relevant chemical engineering problems are discussed.
Article
Chemistry, Physical
Nitai Giri, S. Mahapatra
Summary: The photodissociation dynamics of the OH bond of phenol was studied using an optimally shaped laser pulse, which optimized the total dissociative flux of the wave packet. By designing an optimal UV laser pulse, the system was excited to the pi sigma* state predominantly over the pi pi* state, influencing the dissociation probability in different electronic states.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Andy Vong, Kenneth J. Mei, Devon R. Widmer, Benjamin J. Schwartz
Summary: In this study, we investigate the impact of solvent participation in solute chemical reactions using quantum simulation methods. The results show that locally specific solute-solvent interactions not only alter the properties of the solute, but also affect the types of reactions. In solution-phase reactions, photoexcitation of Na2+ leads to an isomerization reaction involving rearrangement of the first shell solvent molecules before dissociation can occur.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Chemistry, Physical
Mi'Kayla D. Word, Hugo A. Lopez Pena, Derrick Ampadu Boateng, Shane L. McPherson, Gennady L. Gutsev, Lavrenty G. Gutsev, Ka Un Lao, Katharine Moore Tibbetts
Summary: This study presents new insights into the ultrafast rearrangement and dissociation dynamics of nitromethane cation. The findings demonstrate the occurrence of the roaming nitro-nitrite rearrangement (NNR) pathway in the electronically excited state of NM+, which provides the necessary energy for subsequent dissociation. The results from pump-probe measurements and molecular dynamics simulations support the completion of NNR within 500 fs followed by dissociation into NO+ and OCH3.
JOURNAL OF PHYSICAL CHEMISTRY A
(2022)
Article
Chemistry, Physical
Gennady L. Gutsev, Katharine M. Tibbetts, Lavrenty G. Gutsev, Sergey M. Aldoshin, Bala R. Ramachandran
Summary: The dissociation of CO2 on iron clusters was studied using density functional theory and basis sets. It was found that the spin magnetic moments of the isomers were often quenched compared to the initial reagents. The dissociation pathways contained several transition states and local minima, and the locations of spin flips were still uncertain. Two dissociation pathways were obtained for each reaction, and the Fe-2+CO2 reaction was found to be endothermic while the Fe-4+CO2 and Fe-16+CO2 reactions were exothermic. Reduction of CO2 was more favorable than its complete dissociation in the Fe-4 case.
Article
Biochemistry & Molecular Biology
Vaibhav Singh, Hugo A. Lopez Pena, Jacob M. Shusterman, Patricia Vindel-Zandbergen, Katharine Moore Tibbetts, Spiridoula Matsika
Summary: The dynamics of DMMP radical cation after strong field adiabatic ionization has been studied using a combination of experimental and computational methods. The pump-probe experiments show coherent oscillations of the parent ion yield, while the yields of two fragments oscillate with a slight phase shift. The computational results and experimental observations reveal that DMMP exists in two conformations and exhibits different dissociation products when excited to higher electronic states.
Review
Physics, Multidisciplinary
Laysa M. Frias Batista, Ashish Nag, Victoria K. Meader, Katharine Moore Tibbetts
Summary: Nanomaterials with tailored structures and surface chemistry are in high demand for their applications in various fields. Laser-synthesis techniques, particularly laser ablation in liquid (LAL), have attracted attention for their potential in producing unique nanomaterials. This review focuses on the emerging reactive laser-synthesis methods and their chemical reaction mechanisms, providing guidance for researchers interested in designing novel nanomaterial production.
SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY
(2022)
Article
Chemistry, Multidisciplinary
Hugo A. Lopez Pena, Jacob M. Shusterman, Derrick Ampadu Boateng, Ka Un Lao, Katharine Moore Tibbetts
Summary: This study reports on pump-probe control schemes to manipulate fragmentation product yields in p-nitrotoluene cation. The results demonstrate that strong field ionization induces multimode coherent excitation and that the vibrational wave packets can be excited with specific photon energies at different points on their potential energy surfaces to induce selective fragmentation.
FRONTIERS IN CHEMISTRY
(2022)
Review
Automation & Control Systems
Xiaozhen Ge, Re-Bing Wu, Herschel Rabitz
Summary: This review explores the landscapes of hybrid quantum-classical optimization algorithms prevalent in rapidly developing quantum technologies. It discusses how the objective function is computed by a quantum system while the optimizer is classical. The review shows that the landscape's geometry undergoes morphological changes from trap-free to rugged landscapes, eventually leading to barren-plateau landscapes where the optimizer can hardly move. This unified view is crucial for understanding different systems and finding ways to avoid traps or plateaus.
ANNUAL REVIEWS IN CONTROL
(2022)
Article
Biochemistry & Molecular Biology
Fernando Bergasa-Caceres, Herschel A. Rabitz
Summary: This article investigates the initial contact formation events along the folding pathway of the DNA-binding domain of p53 and the intermolecular events leading to its conversion into a prion-like form upon incubation with peptide P8(250-257). The calculations employ the sequential collapse model (SCM) to identify the segments involved in the initial contacts formation. Experimental evidence shows that the incubation of p53 with peptide P8(250-257) leads to an amyloid conformational transition. The findings suggest that disrupted initial contacts and enhanced folding through less stable contacts may contribute to core p53 amyloid misfolding.
Article
Chemistry, Physical
Ashis Nag, Christopher M. Nguyen, Katharine Moore Tibbetts
Summary: This study reports a method for synthesizing Cu-Ag nanoparticles with tunable compositions and structures using femtosecond laser reduction in liquid. The synthesized nanoparticles can exhibit special structures or homogeneous alloy structures, depending on the precursor concentration, and their elemental compositions are consistent with the precursor ratios.
APPLIED SURFACE SCIENCE
(2023)
Article
Chemistry, Physical
Herschel Rabitz, Benjamin Russell, Tak-San Ho
Summary: This Perspective explores the surprising ease of achieving optimal control of nonlinear phenomena in quantum and classical complex systems. It proposes a unified explanation based on the concept of control landscapes, where the same set of three underlying assumptions apply. Despite the high dimensionality of control variables, relatively short searches are typically required.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Mechanics
Zachary Quine, Alexei Goun, Francois Laforge, Herschel Rabitz, Chung K. Law
Summary: We propose a simple optical method for generating chemical concentration maps of mixing fluids using a chemically sensitive dye. This method detects the dye through planar laser induced fluorescence. We demonstrate the application of this method by investigating the collision and mixing of two microdroplets composed of different fluids.
Article
Chemistry, Physical
Gennady L. Gutsev, Katharine M. Tibbetts, Lavrenty G. Gutsev, Sergey M. Aldoshin, Bala R. Ramachandran
Summary: This study investigates the process of reductive ammonia formation from N-2 and H-2 catalyzed by a Fe-16 cluster using density functional theory. The study examines the binding and dissociation of N-2 to Fe-16, as well as the pathways leading to the formation of an amino group. Furthermore, the pathways leading to NH3 formation are explored, and two detachment mechanisms are discovered.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Chemistry, Physical
Laysa M. Frias M. Batista, Ella Kaplan, Chamari Weththasingha, Benjamin Cook, Samuel Harris, Ashish Nag, Katharine Moore Tibbetts
Summary: This research investigates the laser ablation process of neat organic liquids and its impacts on reaction kinetics and product distributions. The results show that increasing the pulse width affects the formation of solvent molecule dimers and oxidized molecules, while enhancing the production of gaseous molecules, sp-hybridized carbons, and fluorescent carbon dots. The observed trends can be explained by established ionization mechanisms and cavitation bubble dynamical processes. These findings have important implications for controlling carbon shell formation and direct production of carbon nanomaterials.
JOURNAL OF PHYSICAL CHEMISTRY B
(2023)
Article
Engineering, Industrial
John Barr, Herschel Rabitz
Summary: This paper presents a new kernel-based global sensitivity analysis (GSA) tool for single input-output data sets, with three key advances: (1) a new numerical estimator that shows empirical improvement over previous procedures; (2) a computational method for generating inner statistical functions from a single data set; (3) a theoretical extension defining conditional sensitivity indices for capturing shared information about the output when input-input correlations exist. Utilizing these indices, a decomposition of output uncertainty based on optimal learning sequence of input variables is derived, remaining consistent with input correlations. The new methodology is validated on benchmark systems, providing valuable insights.
RELIABILITY ENGINEERING & SYSTEM SAFETY
(2023)
Article
Chemistry, Physical
Laysa M. Frias Batista, Michael Moody, Chamari Weththasingha, Ella Kaplan, Irtiza Faruque, M. Samy El-Shall, Katharine Moore Tibbetts
Summary: Laser-induced reduction of metal ions is a sustainable route to ligand-free metal nanoparticles. This study investigates the photochemical reactions involved in the reduction of Ag+ and [AuCl4](-) using nanosecond and femtosecond lasers. The results provide mechanistic insights that can inform the design of laser synthesis procedures to improve control over metal nanoparticle properties and enhance byproduct yields.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Analytical
Teodora Zagorac, Hugo Andres Lopez Pena, Jason M. Gross, Katharine Moore Tibbetts, Luke Hanley
Summary: This study examines the use of ultraviolet picosecond laser desorption postionization (ps-LDPI-MS) for the detection of tricyclic antidepressants. The results show that 213nm ps-LDPI-MS has less fragmentation than other methods. The ionization energies of the compounds are predicted using density functional theory calculations.
ANALYTICAL CHEMISTRY
(2023)
Article
Chemistry, Physical
Sergey Yu. Ketkov, Sheng-Yuan Tzeng, Elena A. Rychagova, Anton N. Lukoyanov, Wen-Bih Tzeng
Summary: Metallocenes, including methylcobaltocene, play important roles in various fields of chemistry. The ionization energy and vibrational structure of (Cp ')(Cp)Co can be influenced by introducing methyl substituents. The mass-analyzed threshold ionization spectrum and DFT calculations provide accurate information about the properties and transformations of (Cp ')(Cp)Co.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Review
Chemistry, Physical
Qifeng Mu, Jian Hu
Summary: Polymer mechanochemistry has experienced a renaissance due to the rapid development of mechanophores and principles governing mechanochemical transduction or material strengthening. It has not only provided fundamental guidelines for converting mechanical energy into chemical output, but also found applications in engineering and smart devices.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Da Hye Yang, Francesco Ricci, Fredrik L. Nordstrom, Na Li
Summary: Through systematic evaluation of the oiling-out behavior of procaine, we identified both stable and metastable liquid-liquid phase separation, and established phase diagrams to assist in rational selection of crystallization strategies.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Vikki Anand Varma, Simmie Jaglan, Mohd Yasir Khan, Sujin B. Babu
Summary: Designing engineering structures like nanocages, shells, and containers through self-assembly of colloids is a challenging problem. This work proposes a simple model for the subunit, which leads to the formation of monodispersed spherical cages or containers. The model with only one control parameter can be used to design cages with the desired radius.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Hainan Jiang, Yaolong He, Xiaolin Li, Zhiyao Jin, Huijie Yu, Dawei Li
Summary: The cycling lifespan and coulombic efficiency of lithium-ion batteries are crucial for high C-rate applications. The Li-ion concentration plays a crucial role in determining the mechanical integrity and structural stability of electrodes. This study focuses on graphite as the working electrode and establishes an experimental system to investigate the mechanical properties of composite graphite electrode at different C-rates. Considering the effect of Li-ion concentration in stress analysis is found to be significant.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Zhiye Wang, Yunchuan Li, Mingjun Sun
Summary: This study investigates the influence of intramolecular pi-pi interactions on the electronic transport capabilities of molecules. By designing and analyzing three pi-conjugated molecules, the researchers observe that different pi-conjugated structures have varying effects on electron transport. The findings provide a theoretical foundation for designing single-molecule electronic devices with multiple electron channels based on intramolecular pi-pi interactions.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Yuandong Xu, Haoyang Feng, Chaoyang Dong, Yuqing Yang, Meng Zhou, Yajun Wei, Hui Guo, Yaqing Wei, Jishan Su, Yingying Ben, Xia Zhang
Summary: Hollow MoS2 cubes and spheres were successfully synthesized using a one-step hydrothermal method with the hard template method. The hollow MoS2 cubes exhibited higher specific capacitance and energy density compared to the hollow MoS2 spheres. The symmetrical supercapacitors assembled with these hollow structures showed good performance and high capacity retention after multiple cycles. These findings suggest that controlling the pore structure and surface characteristics of MoS2 is crucial for enhancing its electrochemical properties.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Ainhoa Oliden-Sanchez, Rebeca Sola-Llano, Joaquin Perez-Pariente, Luis Gomez-Hortiguela, Virginia Martinez-Martinez
Summary: The combination of photoactive molecules and inorganic structures is important for the development of advanced materials in optics. In this study, bulky dyes were successfully encapsulated in a zeolitic framework, resulting in emission throughout the visible spectrum.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Miaomiao Zhang, Cunyuan Pei, Qiqi Xiang, Lintao Liu, Zhongxu Dai, Huijuan Ma, Shibing Ni
Summary: The design of a solid electrolyte interphase (SEI) plays a crucial role in improving the electrochemical performance of anode materials. In this study, lithium difluoro(oxalate)borate (LiDFOB) is used as an electrolyte additive to form a protective SEI film on Li3VO4 (LVO) anodes. The addition of LiDFOB results in a dense, uniform, stable, and LiF-richer SEI, which enhances the Li-ion storage kinetics. The generated SEI also prevents further decomposition of the electrolyte and maintains the morphology of LVO anodes during charge/discharge processes. This work demonstrates the effectiveness of LiDFOB as a multi-functional additive for LiPF6 electrolytes and provides insights into SEI construction for high-performance LVO anodes.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
B. V. Andryushechkin, T. V. Pavlova, V. M. Shevlyuga
Summary: The atomic structure of the Ag(111)-p(4 x 4)-O phase was reexamined and two phases with the same periodicity were discovered. It was demonstrated that the accepted Ag6 model is incompatible with high-resolution oxygen-sensitive STM images.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
S. L. Romo-Avila, D. Marquez-Ruiz, R. A. Guirado-Lopez
Summary: In this study, we used density functional theory (DFT) calculations to investigate the interaction between model graphene oxide (GO) nanostructures and chlorine monoxide ClO. We aimed to understand the role of this highly oxidizing species in breaking C-C bonds and forming significant holes on GO sheets. Our results showed that C-C bonds in a single graphene oxide sheet can be broken through a simple mechanism involving the dissociation of two chemically attached ClO molecules. The formation of carbonyl groups and holes on the GO surface was also observed. This study provides important insights into the degradation of carbon nanotubes and the stability of GO during the myeloperoxidase (MPO) catalytic cycle.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Alberto Garcia-Fernandez, Birgit Kammlander, Stefania Riva, Hakan Rensmo, Ute B. Cappel
Summary: In this study, the X-ray stability of five different lead halide perovskite compositions (MAPbI3, MAPbCl3, MAPbBr3, FAPbBr3, CsPbBr3) was investigated using photoelectron spectroscopy. Different degradation mechanisms and resistance to X-ray were observed depending on the crystal composition. Overall, perovskite compositions based on the MA+ cation were found to be less stable than those based on FA+ or Cs+. Metallic lead formation was most easily observed in the chloride perovskite, followed by bromide, and very little in MAPbI3. Multiple degradation processes were identified for the bromide compositions, including ion migration, formation of volatile and solid products, as well as metallic lead. CsBr was formed as a solid degradation product on the surface of CsPbBr3.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Timofei Rostilov, Vadim Ziborov, Alexander Dolgoborodov, Mikhail Kuskov
Summary: The shock-loading behavior of nanomaterials is investigated in this study. It is found that shock compaction waves exhibit a distinct two-step structure, with the formation of faster precursor waves that travel ahead of the main compaction waves. The complexity of the shock Hugoniot curve of the tested nanomaterial is described, and the effect of initial porosity on the compressed states is demonstrated.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Sergey S. Nikitin, Alexander D. Koryakov, Elizaveta A. Antipinskaya, Alexey A. Markov, Mikhail V. Patrakeev
Summary: The stability of La1/3Sr2/3Fe1-xMnxO3-delta, a perovskite-type oxide, under reducing conditions is dependent on the manganese content. Increasing the manganese content leads to a decrease in stability. The behavior of iron and manganese in the oxide shows distinct differences, which can be attributed to the difference in the enthalpy of oxidation reactions. Additionally, the change in the La/Sr ratio affects the concentration of iron and manganese ions.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Mosayeb Naseri, Shirin Amirian, Mehrdad Faraji, Mohammad Abdur Rashid, Maicon Pierre Lourenco, Venkataraman Thangadurai, D. R. Salahub
Summary: Inspired by the successful transfer of freestanding ultrathin films of SrTiO3 and BiFeO3, this study assessed the structural stability and investigated the electronic, optical, and thermoelectric properties of a group of two-dimensional perovskite-type materials called perovskenes. The findings revealed that these materials are wide bandgap semiconductors with potential application in UV shielding. Moreover, they exhibit better electrical and thermal conductivity at high temperatures, enabling efficient power generation in thermoelectric devices.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
