N‐doped cycloparaphenylenes: Tuning electronic properties for applications in thermally activated delayed fluorescence
Sign Up to like & getrecommendations! Published in 2018 at "International Journal of Quantum Chemistry"
DOI: 10.1002/qua.25562
Abstract: We theoretically characterize a series of substituted cycloparaphenylene nanohoops to study the effect of incorporating an electron-withdrawing group into their cyclic structure. We systematically vary the nature, position, and number of nitrogen-containing acceptor groups in… read more here.
Keywords: tuning electronic; properties applications; doped cycloparaphenylenes; applications thermally ... See more keywords
Tuning the electronic properties of C12A7 via Sn doping and encapsulation
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Materials Science: Materials in Electronics"
DOI: 10.1007/s10854-020-04633-8
Abstract: Cation doping in electride materials has been recently considered as a viable engineering strategy to enhance the electron concentration. Here we apply density functional theory-based energy minimisation techniques to investigate the thermodynamical stability and the… read more here.
Keywords: tuning electronic; doping encapsulation; electride form; form ... See more keywords
Tuning the electronic and magnetic properties of graphyne by hydrogenation
Sign Up to like & getrecommendations! Published in 2018 at "Applied Surface Science"
DOI: 10.1016/j.apsusc.2018.05.054
Abstract: Abstract First-principles calculations are performed to study the electronic and magnetic properties of graphyne by chemisorption of hydrogen atoms. The results show that it is possible to tailor the magnetism of selected graphyne regions. More… read more here.
Keywords: tuning electronic; properties graphyne; magnetic properties; graphyne hydrogenation ... See more keywords
Tuning the electronic structure of NiMoO4 by coupling with SnO2 for high-performance hybrid supercapacitors
Sign Up to like & getrecommendations! Published in 2021 at "Chemical Engineering Journal"
DOI: 10.1016/j.cej.2020.128297
Abstract: Abstract Nickel molybdate (NiMoO4) has been regarded as a promising battery-type electrode material for hybrid supercapacitors (HSCs) because of its low cost, high theoretical capacity and richer redox reactions. However, its large-scale application is limited… read more here.
Keywords: tuning electronic; hybrid supercapacitors; capacity; electronic structure ... See more keywords
Tuning the electronic and optical properties of CuCl with different layers using DFT calculations
Sign Up to like & getrecommendations! Published in 2021 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2021.138818
Abstract: Abstract The effect of in-plane uniaxial strain on band structures and electronic properties of CuCl with different layer has been investigated by using first-principles calculations. The results show that the intrinsic electronic properties of CuCl… read more here.
Keywords: properties cucl; cucl different; tuning electronic; band gap ... See more keywords
Tuning electronic properties of molecular acceptor-π-porphyrin-π-acceptor donors via π-linkage structural engineering
Sign Up to like & getrecommendations! Published in 2019 at "Organic Electronics"
DOI: 10.1016/j.orgel.2019.06.005
Abstract: Abstract Three new molecular A-π-D-π-A type donors, P1, P2 and P3, comprising an alkylthiothienyl substituted porphyrin electron donor core (D) and two 3-ethylrhodanine electron acceptor moieties (A) connected peripherally to the porphyrin core via respectively… read more here.
Keywords: porphyrin; tuning electronic; electronic properties; acceptor ... See more keywords
Tuning Electronic and Magnetic Properties of Two-Dimensional Ferromagnetic Semiconductor CrI3 through Adsorption of Benzene
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Physical Chemistry C"
DOI: 10.1021/acs.jpcc.0c06071
Abstract: Two-dimensional (2D) ferromagnetic (FM) semiconductor chromium triiodide (CrI3) has attracted much attention because of its long-range two-dimensional (2D) FM order and tunable interlayer magnetic ... read more here.
Keywords: tuning electronic; ferromagnetic semiconductor; dimensional ferromagnetic; two dimensional ... See more keywords
Tuning the Electronic Structures of Multimetal Oxide Nanoplates to Realize Favorable Adsorption Energies of Oxygenated Intermediates.
Sign Up to like & getrecommendations! Published in 2020 at "ACS nano"
DOI: 10.1021/acsnano.0c08571
Abstract: Highly active oxygen evolution reaction (OER) electrocatalysts are important to effectively transform renewable electricity to fuel and chemicals. In this work, we construct a series of multimetal oxide nanoplate OER electrocatalysts through successive cation exchange… read more here.
Keywords: tuning electronic; adsorption; electronic structures; structures multimetal ... See more keywords
Tuning the Electronic and Steric Interaction at the Atomic Interface for Enhanced Oxygen Evolution.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of the American Chemical Society"
DOI: 10.1021/jacs.2c00533
Abstract: The two-dimensional surface or one-dimensional interface of heterogeneous catalysts is essential to determine the adsorption strengths and configurations of the reaction intermediates for desired activities. Recently, the development of single-atom catalysts has enabled an atomic-level… read more here.
Keywords: oxygen evolution; single atoms; tuning electronic; interface ... See more keywords
Tuning the electronic structure of Ag-Pd alloys to enhance performance for alkaline oxygen reduction
Sign Up to like & getrecommendations! Published in 2021 at "Nature Communications"
DOI: 10.1038/s41467-021-20923-z
Abstract: Alloying is a powerful tool that can improve the electrocatalytic performance and viability of diverse electrochemical renewable energy technologies. Herein, we enhance the activity of Pd-based electrocatalysts via Ag-Pd alloying while simultaneously lowering precious metal… read more here.
Keywords: enhance performance; tuning electronic; electronic structure; structure alloys ... See more keywords
Tuning the electronic and vibrational properties of Sn2P2Se6 and Pb2P2S6 crystals and their metallization under high pressure.
Sign Up to like & getrecommendations! Published in 2017 at "Dalton transactions"
DOI: 10.1039/c6dt03854a
Abstract: External stimuli enabling either a continuous tuning or an abrupt switching of the basic properties of materials that are utilized in various industrial appliances could significantly extend their range of use. The key characteristics of… read more here.
Keywords: tuning electronic; electronic vibrational; band; band structures ... See more keywords