Mechanism of creation and destruction of oxygen interstitial atoms by nonpolar zinc oxide(100) surfaces
Literature Information
Heonjae Jeong, Ming Li, Jingtian Kuang, Elif Ertekin, Edmund G. Seebauer
Oxygen vacancies (VO) influence many properties of ZnO in semiconductor devices, yet synthesis methods leave behind variable and unpredictable VO concentrations. Oxygen interstitials (Oi) move far more rapidly, so post-synthesis introduction of Oi to control the VO concentration would be desirable. Free surfaces offer such an introduction mechanism if they are free of poisoning foreign adsorbates. Here, isotopic exchange experiments between nonpolar ZnO(100) and O2 gas, together with mesoscale modeling and first-principles calculations, point to an activation barrier for injection only 0.1–0.2 eV higher than for bulk site hopping. The modest barrier for hopping in turn enables diffusion lengths of tens to hundreds of nanometers only slightly above room temperature, which should facilitate defect engineering under very modest conditions. In addition, low hopping barriers coupled with statistical considerations lead to important qualitative manifestations in diffusion via an interstitialcy mechanism that does not occur for vacancies.
Related Literature
Properties of two-dimensional insulators: a DFT study of Co adsorption on NaCl and MgO ultrathin films
Hsin-Yi Tiffany Chen, Gianfranco Pacchioni
DOI: 10.1039/C4CP03470H
A theoretical study of three gas-phase reactions involving the production or loss of methane cations
Leonardo Baptista, Enio F. da Silveira
DOI: 10.1039/C4CP02607A
Shining new light on the multifaceted dissociative photoionisation dynamics of CCl4
Jonelle Harvey, Richard P. Tuckett, Andras Bodi
DOI: 10.1039/C4CP03009E
Morphological effect of gold nanoparticles on the adsorption of bovine serum albumin
Abhishek Chaudhary, Abhishek Gupta, Syamantak Khan, Chayan Kanti Nandi
DOI: 10.1039/C4CP01515K
Ultrafast resonance energy transfer in the umbelliferone–alizarin bichromophore
Pierangelo Fabbrizzi, Luisa Lascialfari, Stefano Cicchi, Malgorzata Biczysko, Fabrizio Santoro
DOI: 10.1039/C3CP54609H
Heterogeneous dynamics of ionic liquids in confined films with varied film thickness
Yong-Lei Wang, Zhong-Yuan Lu
DOI: 10.1039/C4CP02843K
Control of conformers combining cooling by supersonic expansion of seeded molecular beams with hexapole selection and alignment: experiment and theory on 2-butanol
Keita Kanda, Dock-Chil Che
DOI: 10.1039/C3CP54475C
Excited states of protonated DNA/RNA bases
Matias Berdakin, Géraldine Féraud, Claude Dedonder-Lardeux, Christophe Jouvet, Gustavo A. Pino
DOI: 10.1039/C4CP00742E
Are hot charge transfer states the primary cause of efficient free-charge generation in polymer:fullerene organic photovoltaic devices? A kinetic Monte Carlo study
Matthew L. Jones, Reesha Dyer, Nigel Clarke, Chris Groves
DOI: 10.1039/C4CP01626B
Pinacyanol chloride forms mesoscopic H- and J-aggregates in aqueous solution – a spectroscopic and cryo-transmission electron microscopy study
Hans v. Berlepsch, Kai Ludwig, Christoph Böttcher
DOI: 10.1039/C4CP00967C
You might also like
Is 4-Benzyl-2,2-dimethylmorpholine (CAS: 84761-04-6) safe?
4-Benzyl-2,2-dimethylmorpholine is generally considered safe when handled under ...
What is (5,6-Dimethoxy-3-pyridinyl)boronic acid (CAS: 1346526-61-1)?
(5,6-Dimethoxy-3-pyridinyl)boronic acid is a chemical compound with the molecula...
How is 1,1,3,3-Tetramethyl-1,3-bis(2-methyl-2-propanyl)disiloxane (CAS: 67875-55-2) typically synthesized?
1,1,3,3-Tetramethyl-1,3-bis(2-methyl-2-propanyl)disiloxane is synthesized throug...
What are the main uses of (2R,4S)-1-Boc-4-methylpyrrolidine-2-carboxylic acid (CAS: 1018818-04-6)?
(2R,4S)-1-Boc-4-methylpyrrolidine-2-carboxylic acid is primarily used as a build...
What precautions should be taken when handling 2,3-Dichloroacrylonitrile (CAS: 22410-58-8)?
When handling 2,3-Dichloroacrylonitrile, it is crucial to wear appropriate perso...
How should (S)-1-(o-Tolyl)ethanamine hydrochloride (CAS: 1332832-16-2) be stored?
(S)-1-(o-Tolyl)ethanamine hydrochloride should be stored in a cool, dry place to...
What are the physical and chemical properties of Benzyl [1-(hydroxyamino)-1-imino-2-methyl-2-propanyl]carbamate (CAS: 518047-98-8)?
Benzyl [1-(hydroxyamino)-1-imino-2-methyl-2-propanyl]carbamate (CAS: 518047-98-8...
What industries use 2-Methyloxazole-5-carbaldehyde (CAS: 885273-42-7)?
2-Methyloxazole-5-carbaldehyde is used in the pharmaceutical industry for the sy...
What is the market or research trend for 2-Methyl-2-propanyl 4-[(1S)-1-hydroxyethyl]-1-piperidinecarboxylate (CAS: 389889-82-1)?
The market for 2-Methyl-2-propanyl 4-[(1S)-1-hydroxyethyl]-1-piperidinecarboxyla...
Is 1-Butyl-3-methylpyridinium bromide (CAS: 26576-85-2) safe?
1-Butyl-3-methylpyridinium bromide is generally considered safe for laboratory u...
Source Journal
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.














