Applied Physics

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Now showing 1 - 5 of 184
  • Article

    High-throughput design of three-dimensional carbon allotropes with Pmna space group

    (Elsevier BV, 2024-04-17) Fan, Qingyang; Liu, Heng; Ren, Chongdan; Yun, Sining; Schwingenschlögl, Udo; Applied Physics Program, Physical Science and Engineering Division, King Abdullah University of Science and Technology (KAUST), Thuwal, 23955-6900, Saudi Arabia; Material Science and Engineering; Material Science and Engineering Program; Applied Physics; KAUST Solar Center; KAUST Solar Center (KSC); Physical Sciences and Engineering; Physical Science and Engineering (PSE) Division; College of Information and Control Engineering, Xi'an University of Architecture and Technology, Xi'an, 710055, PR China; Department of Physics, Zunyi Normal College, Zunyi, Guizhou 563002, PR China; Functional Materials Laboratory (FML), School of Materials Science and Engineering, Xi'an University of Architecture and Technology, Xi'an, 710055, PR China

    284 carbon allotropes with Pmna space group (No. 53) are proposed based on high-throughput calculations and density functional theory. Out of 14,285 initially identified candidates, 284 carbon allotropes are confirmed by structure optimization, removal of repetitive structures, calculation of relative enthalpies, and verification of the mechanical and thermal stabilities. Among them, 135 are metals, 55 are direct band gap semiconductors (in 15 cases with a band gap between 1.0 and 1.5 eV), 46 have three-dimensional conductive channels, 32 are superhard, and 3 are type-I Dirac semimetals.

  • Article

    Organic semiconductor nanoparticles for visible-light-driven CO2 conversion

    (Royal Society of Chemistry (RSC), 2024) Ferree, Mariia; Kosco, Jan; Alshehri, Nisreen; Zhao, Lingyun; De Castro, Catherine S. P.; Petoukhoff, Christopher; McCulloch, Iain; Heeney, Martin; Laquai, Frédéric; Physical Science and Engineering Division, KAUST Solar Centre (KSC), King Abdullah University of Science and Technology (KAUST), Thuwal 23955-6900, Kingdom of Saudi Arabia; Imaging and Characterisation Core Lab, King Abdullah University of Science and Technology (KAUST), Thuwal 23955-6900, Kingdom of Saudi Arabia; Chemistry; Chemical Science Program; Physical Sciences and Engineering; Physical Science and Engineering (PSE) Division; Material Science and Engineering; Material Science and Engineering Program; Applied Physics; Electron Microscopy; KAUST Solar Center; KAUST Solar Center (KSC); Physics and Astronomy Department, College of Sciences, King Saud University, Riyadh 12372, Kingdom of Saudi Arabia; Department of Chemistry, Chemistry Research Laboratory, University of Oxford, Oxford, OX1 3TA, UK

    We present an experimental proof-of-concept study of organic semiconductor nanoparticles (NPs) for visible-light-driven carbon dioxide (CO2) conversion. Donor:acceptor NPs, consisting of the conjugated polymer donor PM6 and small molecule electron acceptors, namely, PC71BM or Y6, decorated with silver as cocatalyst, produce CH4 with reaction rates of (3.6 ± 0.8) and (4.2 ± 1.4) μmol g−1 h−1, respectively. NPs consisting of PCE10 as donor polymer and ITIC as small molecule acceptor and decorated with gold as cocatalyst, exhibit CO production rates of (4.7 ± 1.2) μmol g−1 h−1. Importantly, the synergetic effect of efficient cocatalyst deposition and charge carrier generation within the NPs determines their photocatalytic activity.

  • Article

    N-Type polymeric mixed conductors for all-in-one aqueous electrolyte gated photoelectrochemical transistors

    (Royal Society of Chemistry (RSC), 2024) Almulla, Latifah; Druet, Victor; E. Petoukhoff, Christopher; Shan, Wentao; Alshehri, Nisreen; Griggs, Sophie; Wang, Yazhou; Alsufyani, Maryam; Yue, Wan; McCulloch, Iain; Laquai, Frédéric; Inal, Sahika; King Abdullah University of Science and Technology (KAUST), Biological and Environmental Science and Engineering Division, Organic Bioelectronics Laboratory, Thuwal 23955-6900 Saudi Arabia; Bioengineering; Bioengineering Program; Biological, Environmental Sciences and Engineering; Biological and Environmental Science and Engineering (BESE) Division; Material Science and Engineering; Material Science and Engineering Program; Applied Physics; Physical Sciences and Engineering; Physical Science and Engineering (PSE) Division; Bioscience; Bioscience Program; Chemistry; Chemical Science Program; KAUST Solar Center; KAUST Solar Center (KSC); Physics and Astronomy Department, College of Sciences, King Saud University, Riyadh 12372 Saudi Arabia; Department of Chemistry, University of Oxford, Oxford OX1 3TA UK; Guangzhou Key Laboratory of Flexible Electronic Materials and Wearable Devices, School of Materials Science and Engineering, Sun Yat-sen University, Guangzhou 510275 People's Republic of China

    An organic photoelectrochemical transistor (OPECT) is an organic electrochemical transistor (OECT) that utilizes light to toggle between ON and OFF states. The current response to light and voltage fluxes in aqueous media renders the OPECT ideal for the development of next-generation bioelectronic devices, including light-assisted biosensors, light-controlled logic gates, and artificial photoreceptors. However, existing OPECT architectures are complex, often requiring photoactive nanostructures prepared through labor-intensive synthetic methods, and despite this complexity, their performance remains limited. In this study, we develop aqueous electrolyte-compatible optoelectronic transistors using a single n-type semiconducting polymer. The n-type film performs multiple tasks: (1) gating the channel, (2) generating a photovoltage in response to light, and (3) coupling and transporting cations and electrons in the channel. We systematically investigate the photoelectrochemical properties of a range of n-type polymeric mixed conductors to understand the material requirements for maximizing phototransistor performance. Our findings contribute to the identification of crucial material and device properties necessary for constructing high-performance OPECTs with simplified design features and a direct interface with biological systems.

  • Article

    Keldysh theory of thermal transport in multiband Hamiltonians

    (American Physical Society (APS), 2024-04-11) Saleem, Luqman; Schwingenschlögl, Udo; Manchon, Aurélien; Physical Science and Engineering Division, King Abdullah University of Science and Technology (KAUST), Thuwal 23955, Saudi Arabia; Material Science and Engineering; Material Science and Engineering Program; Physical Sciences and Engineering; Physical Science and Engineering (PSE) Division; Applied Physics; KAUST Solar Center; KAUST Solar Center (KSC); Aix-Marseille Université, CNRS, CINaM, Marseille, France

    e establish a comprehensive theoretical framework for systems subjected to a static uniform temperature gradient, employing the nonequilibrium Keldysh-Dyson formalism. This framework interprets the statistical force due to the temperature gradient as a mechanical force, utilizing both Luttinger's scalar and Moreno-Coleman-Tatara's vector potentials, which collectively emulate the gauge invariance stemming from the conservation of energy. Our approach has the ability to treat heat current and heat magnetization on an equal footing, thereby extending and generalizing previous formalisms. The derived result for the thermal conductivity is applied to investigate the thermal characteristics of Weyl magnons in a stacked honeycomb ferromagnet featuring a trivial insulator phase, a magnon Chern insulator phase, and three Weyl magnon phases. Against the expectation from the Berry curvature, the magnon Chern insulator phase exhibits the highest transverse thermal conductivity.

  • Article

    Exploration of the two-dimensional transition metal phosphide MoP2 as anode for Na/K ion batteries

    (Springer Science and Business Media LLC, 2024-04-06) Jin, Junjie; Schwingenschlögl, Udo; Physical Sciences and Engineering; Physical Science and Engineering (PSE) Division; Material Science and Engineering; Material Science and Engineering Program; Applied Physics; KAUST Solar Center; KAUST Solar Center (KSC)

    Transition metal phosphides are regarded to be potential anode materials for alkali metal ion batteries with abundant availability of the constituent elements. However, the volume changes and resulting structure deterioration during the charge-discharge process are challenges. Using evolutionary search combined with ab initio calculations, we discover a dynamically, thermally, and mechanically stable MoP2 monolayer, which turns out to be an excellent anode material for Na-ion batteries providing a high specific capacity of 339 mA h g−1, low diffusion barrier of 0.12 eV, and low open-circuit voltage of 0.48 V. The volume expansion (125%) is found to be decisively smaller than in the case of black phosphorus (443%), for example.